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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:43:26 UTC

Update Date

2021-09-26 23:11:58 UTC

HMDB ID

HMDB0256363

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide

Description

PF-04457845 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on PF-04457845. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652310201623112D          

 33 36  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END

HMDB0256363
     RDKit          3D
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.8086    0.7053   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    0.6413   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    0.4017    0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    0.2115   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787    0.0002    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336   -0.1881    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7194   -0.1717   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    0.0328   -1.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.2173   -1.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.8123    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.0418   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.0385    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.2071    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.0830    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -1.0960    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -2.0144   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -2.0642   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.1886   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.2599    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    0.6491    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    0.5256    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.1041   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    0.9711   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    0.2540   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    0.0976   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383    1.3539   -0.9033 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -0.6750    0.0110 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265   -0.5294   -2.1272 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -0.3366    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.1735    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.2368    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.3396    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.7571    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.3671    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732   -0.0036    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3853   -0.3488    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7020   -0.3151   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.1833   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.9857   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    1.1225   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.8960    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.9826    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -2.6954   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.7991   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.2006   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    1.6683   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.4350   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535   -0.8882    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.4996    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -1.3165    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.1926    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    1.7321    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.6013    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 19 31  2  0
 13 32  1  0
 32 33  1  0
  9  4  1  0
 33 10  1  0
 31 15  1  0
 30 21  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END


  Mrv1652310201623112D          

 33 36  0  0  0  0            999 V2000
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256363

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)

> <INCHI_KEY>
BATCTBJIJJEPHM-UHFFFAOYSA-N

> <FORMULA>
C23H20F3N5O2

> <MOLECULAR_WEIGHT>
455.441

> <EXACT_MASS>
455.156909393

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.221081211971054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.8695770843333337

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.22545364573884

> <JCHEM_PKA_STRONGEST_BASIC>
1.3806541878702

> <JCHEM_POLAR_SURFACE_AREA>
80.24

> <JCHEM_REFRACTIVITY>
120.0187

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256363
     RDKit          3D
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.8086    0.7053   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    0.6413   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    0.4017    0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    0.2115   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787    0.0002    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336   -0.1881    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7194   -0.1717   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    0.0328   -1.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.2173   -1.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.8123    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.0418   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.0385    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.2071    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.0830    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -1.0960    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -2.0144   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -2.0642   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.1886   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.2599    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    0.6491    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    0.5256    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.1041   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    0.9711   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    0.2540   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    0.0976   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383    1.3539   -0.9033 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -0.6750    0.0110 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265   -0.5294   -2.1272 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -0.3366    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.1735    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.2368    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.3396    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.7571    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.3671    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732   -0.0036    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3853   -0.3488    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7020   -0.3151   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.1833   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.9857   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    1.1225   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.8960    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.9826    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -2.6954   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.7991   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.2006   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    1.6683   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.4350   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535   -0.8882    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.4996    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -1.3165    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.1926    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    1.7321    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.6013    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 19 31  2  0
 13 32  1  0
 32 33  1  0
  9  4  1  0
 33 10  1  0
 31 15  1  0
 30 21  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END

HEADER    PROTEIN                                 20-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-OCT-16         0                                  
HETATM    1  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000  -7.700   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  F   UNK     0       6.668  -3.850   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0       4.565  -3.286   0.000  0.00  0.00           F+0
HETATM   17  F   UNK     0       6.105  -5.954   0.000  0.00  0.00           F+0
HETATM   18  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -1.334 -19.250   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.000 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -2.667 -23.100   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0      -2.667 -21.560   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   18                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    3   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   72    0
END

COMPND    HMDB0256363
HETATM    1  O1  UNL     1      -4.809   0.705  -1.577  1.00  0.00           O  
HETATM    2  C1  UNL     1      -4.739   0.641  -0.300  1.00  0.00           C  
HETATM    3  N1  UNL     1      -5.883   0.402   0.484  1.00  0.00           N  
HETATM    4  C2  UNL     1      -7.164   0.212  -0.088  1.00  0.00           C  
HETATM    5  C3  UNL     1      -8.279   0.000   0.745  1.00  0.00           C  
HETATM    6  C4  UNL     1      -9.534  -0.188   0.215  1.00  0.00           C  
HETATM    7  C5  UNL     1      -9.719  -0.172  -1.144  1.00  0.00           C  
HETATM    8  N2  UNL     1      -8.634   0.033  -1.898  1.00  0.00           N  
HETATM    9  N3  UNL     1      -7.405   0.217  -1.406  1.00  0.00           N  
HETATM   10  N4  UNL     1      -3.475   0.812   0.283  1.00  0.00           N  
HETATM   11  C6  UNL     1      -2.314   1.042  -0.574  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.062   1.038   0.281  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.052  -0.207   1.078  1.00  0.00           C  
HETATM   14  C9  UNL     1      -0.133  -1.083   1.070  1.00  0.00           C  
HETATM   15  C10 UNL     1       1.094  -1.096   0.334  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.395  -2.014  -0.653  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.650  -2.064  -1.229  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.652  -1.189  -0.831  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.396  -0.260   0.148  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.349   0.649   0.617  1.00  0.00           O  
HETATM   21  C15 UNL     1       5.652   0.526   0.220  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.082   1.104  -0.946  1.00  0.00           C  
HETATM   23  C17 UNL     1       7.402   0.971  -1.330  1.00  0.00           C  
HETATM   24  C18 UNL     1       8.250   0.254  -0.524  1.00  0.00           C  
HETATM   25  C19 UNL     1       9.683   0.098  -0.917  1.00  0.00           C  
HETATM   26  F1  UNL     1      10.238   1.354  -0.903  1.00  0.00           F  
HETATM   27  F2  UNL     1      10.359  -0.675   0.011  1.00  0.00           F  
HETATM   28  F3  UNL     1       9.826  -0.529  -2.127  1.00  0.00           F  
HETATM   29  C20 UNL     1       7.826  -0.337   0.659  1.00  0.00           C  
HETATM   30  N5  UNL     1       6.546  -0.173   0.977  1.00  0.00           N  
HETATM   31  C21 UNL     1       2.123  -0.237   0.702  1.00  0.00           C  
HETATM   32  C22 UNL     1      -2.249  -0.340   2.012  1.00  0.00           C  
HETATM   33  C23 UNL     1      -3.237   0.757   1.712  1.00  0.00           C  
HETATM   34  H1  UNL     1      -5.776   0.367   1.532  1.00  0.00           H  
HETATM   35  H2  UNL     1      -8.073  -0.004   1.802  1.00  0.00           H  
HETATM   36  H3  UNL     1     -10.385  -0.349   0.844  1.00  0.00           H  
HETATM   37  H4  UNL     1     -10.702  -0.315  -1.623  1.00  0.00           H  
HETATM   38  H5  UNL     1      -2.206   0.183  -1.299  1.00  0.00           H  
HETATM   39  H6  UNL     1      -2.401   1.986  -1.146  1.00  0.00           H  
HETATM   40  H7  UNL     1      -0.149   1.122  -0.354  1.00  0.00           H  
HETATM   41  H8  UNL     1      -1.109   1.896   0.998  1.00  0.00           H  
HETATM   42  H9  UNL     1      -0.277  -1.983   1.720  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.616  -2.695  -0.959  1.00  0.00           H  
HETATM   44  H11 UNL     1       2.865  -2.799  -1.996  1.00  0.00           H  
HETATM   45  H12 UNL     1       4.646  -1.201  -1.267  1.00  0.00           H  
HETATM   46  H13 UNL     1       5.387   1.668  -1.576  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.717   1.435  -2.250  1.00  0.00           H  
HETATM   48  H15 UNL     1       8.553  -0.888   1.250  1.00  0.00           H  
HETATM   49  H16 UNL     1       1.919   0.500   1.476  1.00  0.00           H  
HETATM   50  H17 UNL     1      -2.715  -1.316   1.954  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.831  -0.193   3.022  1.00  0.00           H  
HETATM   52  H19 UNL     1      -2.803   1.732   2.004  1.00  0.00           H  
HETATM   53  H20 UNL     1      -4.112   0.601   2.321  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   10
CONECT    3    4   34
CONECT    4    5    5    9
CONECT    5    6   35
CONECT    6    7    7   36
CONECT    7    8   37
CONECT    8    9    9
CONECT   10   11   33
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   14   32
CONECT   14   15   42
CONECT   15   16   16   31
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   31   31
CONECT   20   21
CONECT   21   22   22   30
CONECT   22   23   46
CONECT   23   24   24   47
CONECT   24   25   29
CONECT   25   26   27   28
CONECT   29   30   30   48
CONECT   31   49
CONECT   32   33   50   51
CONECT   33   52   53
END

HMDB0256363
     RDKit          3D
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene...
 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.8086    0.7053   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7395    0.6413   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8827    0.4017    0.4836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1643    0.2115   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2787    0.0002    0.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5336   -0.1881    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7194   -0.1717   -1.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6336    0.0328   -1.8978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050    0.2173   -1.4060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    0.8123    0.2830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137    1.0418   -0.5741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.0385    0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0519   -0.2071    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332   -1.0830    1.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0942   -1.0960    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -2.0144   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -2.0642   -1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6516   -1.1886   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3965   -0.2599    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    0.6491    0.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    0.5256    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0818    1.1041   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4025    0.9711   -1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    0.2540   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    0.0976   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383    1.3539   -0.9033 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3585   -0.6750    0.0110 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265   -0.5294   -2.1272 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257   -0.3366    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5455   -0.1735    0.9770 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1228   -0.2368    0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2495   -0.3396    2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369    0.7571    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7762    0.3671    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0732   -0.0036    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3853   -0.3488    0.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7020   -0.3151   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2057    0.1833   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4011    1.9857   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    1.1225   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1093    1.8960    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.9826    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6160   -2.6954   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -2.7991   -1.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6461   -1.2006   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3867    1.6683   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7173    1.4350   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5535   -0.8882    1.2497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9192    0.4996    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149   -1.3165    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8308   -0.1926    3.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8027    1.7321    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.6013    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 24 29  1  0
 29 30  2  0
 19 31  2  0
 13 32  1  0
 32 33  1  0
  9  4  1  0
 33 10  1  0
 31 15  1  0
 30 21  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 14 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 23 47  1  0
 29 48  1  0
 31 49  1  0
 32 50  1  0
 32 51  1  0
 33 52  1  0
 33 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Pyridazin-3-yl-4-(3-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzylidene)piperidine-1-carboxamide	MeSH

Chemical Formula

C₂₃H₂₀F₃N₅O₂

Average Molecular Weight

455.441

Monoisotopic Molecular Weight

455.156909393

IUPAC Name

N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

Traditional Name

N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1

InChI Identifier

InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)

InChI Key

BATCTBJIJJEPHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
1-piperidinecarboxamide
Piperidinecarboxamide
Phenoxy compound
Phenol ether
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyridine
Pyridazine
Piperidine
Heteroaromatic compound
Urea
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Alkyl fluoride
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.77	ALOGPS
logP	3.87	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	1.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.24 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	120.02 m³·mol⁻¹	ChemAxon
Polarizability	43.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	201.784	30932474
DeepCCS	[M-H]-	199.426	30932474
DeepCCS	[M-2H]-	232.312	30932474
DeepCCS	[M+Na]+	207.877	30932474
AllCCS	[M+H]+	205.7	32859911
AllCCS	[M+H-H2O]+	203.5	32859911
AllCCS	[M+NH4]+	207.7	32859911
AllCCS	[M+Na]+	208.3	32859911
AllCCS	[M-H]-	200.4	32859911
AllCCS	[M+Na-2H]-	200.4	32859911
AllCCS	[M+HCOO]-	200.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.68 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8151 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.18 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2414.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	264.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	196.3 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	258.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	541.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	622.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	115.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1164.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	458.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1355.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	412.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	406.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	269.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	106.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	7.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide	FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1	4379.4	Standard polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide	FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1	3347.5	Standard non polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide	FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1	3696.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1	3411.1	Semi standard non polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1	2902.9	Standard non polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1	4369.6	Standard polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1	3588.4	Semi standard non polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1	3098.5	Standard non polar	33892256
N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1	4377.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-03ec-4369400000-31964cda16960e79fecb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 10V, Positive-QTOF	splash10-0a4i-2014900000-83468fbcecdbdc43131f	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 20V, Positive-QTOF	splash10-01vt-5329100000-64a2f6fd79bbafcbf0ea	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 40V, Positive-QTOF	splash10-014j-9414000000-247c0114714bdf398120	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 10V, Negative-QTOF	splash10-0ue9-7105900000-27a7cb03239ae59c0aaa	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 20V, Negative-QTOF	splash10-0059-5205900000-2a58d207cc2f2927e2c3	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 40V, Negative-QTOF	splash10-03dl-4910000000-5a97115d81c494984b71	2017-07-26	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB12012

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26390839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

PF-04457845

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide (HMDB0256363)

MOL for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

3D MOL for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

3D SDF for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

3D-SDF for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

PDB for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

3D PDB for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

SMILES for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

INCHI for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

Structure for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

3D Structure for HMDB0256363 (N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra