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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:57:11 UTC

Update Date

2021-09-26 23:03:40 UTC

HMDB ID

HMDB0251586

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-

Description

Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. Based on a literature review very few articles have been published on Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methanone, ((2r,5r)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 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


  Mrv1652309112110572D          

 31 34  0  0  0  0            999 V2000
    1.4289   -1.6500    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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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   -7.4250    0.0000 C   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
    2.1434   -8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

HMDB0251586
     RDKit          3D
Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidi...
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6574   -1.9341   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.1931   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -3.3891   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.0458   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.8813    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.9765   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    0.1445    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.1226    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    2.1856    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    3.1483    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.0704   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    4.0283   -0.4776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9841   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.0474   -0.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.0964    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0552   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.1382   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.1472   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.2993   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    2.2252   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    3.3334    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    4.2913    0.2124 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    3.4731    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    2.5359    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.4356    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.4102    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -0.6606    0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -1.6116    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.5169    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.4175    2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.5082    2.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.8821   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -2.5771   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -2.1274   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.5007   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -4.1518   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -3.8023   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -3.9747   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.8284   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -2.2915    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.5369   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.6650   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    2.2887    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    3.9938    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    1.8902   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -1.5762    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.0608    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    2.1181   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    4.3415    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6721    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -2.4771    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -2.2786    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.3245    3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 16  2  1  0
 25 19  1  0
 31 26  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END


  Mrv1652309112110572D          

 31 34  0  0  0  0            999 V2000
    1.4289   -1.6500    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 C   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 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   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
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    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   -7.4250    0.0000 C   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
    2.1434   -8.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251586

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(COC2=NC=C(F)C=C2)CN1C(=O)C1=C(C=CC(F)=C1)C1=NC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3

> <INCHI_KEY>
ADNQCBKNFSDDHY-UHFFFAOYSA-N

> <FORMULA>
C23H22F2N4O2

> <MOLECULAR_WEIGHT>
424.452

> <EXACT_MASS>
424.17108229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.487021467000744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-fluoro-2-(5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl)phenyl]pyrimidine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.8494936949999996

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1828451288568074

> <JCHEM_POLAR_SURFACE_AREA>
68.21000000000001

> <JCHEM_REFRACTIVITY>
122.7168

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-fluoro-2-(5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl)phenyl]pyrimidine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251586
     RDKit          3D
Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidi...
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6574   -1.9341   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.1931   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -3.3891   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.0458   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.8813    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.9765   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    0.1445    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.1226    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    2.1856    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    3.1483    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.0704   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    4.0283   -0.4776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9841   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.0474   -0.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.0964    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0552   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.1382   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.1472   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.2993   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    2.2252   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    3.3334    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    4.2913    0.2124 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    3.4731    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    2.5359    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.4356    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.4102    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -0.6606    0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -1.6116    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.5169    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.4175    2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.5082    2.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.8821   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -2.5771   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -2.1274   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.5007   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -4.1518   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -3.8023   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -3.9747   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.8284   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -2.2915    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.5369   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.6650   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    2.2887    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    3.9938    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    1.8902   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -1.5762    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.0608    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    2.1181   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    4.3415    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6721    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -2.4771    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -2.2786    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.3245    3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 16  2  1  0
 25 19  1  0
 31 26  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  F   UNK     0       2.667   0.000   0.000  0.00  0.00           F+0
HETATM   17  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.335 -12.320   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0       4.001 -16.170   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   23                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14                                                            
CONECT   17   11   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23    5   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0251586
HETATM    1  C1  UNL     1       0.657  -1.934  -2.917  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.112  -2.193  -1.509  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.354  -3.389  -0.971  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.090  -3.046  -0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.263  -1.881   0.206  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.350  -0.976  -0.296  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.551   0.145   0.537  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.477   1.123   0.311  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.617   2.186   1.166  1.00  0.00           C  
HETATM   10  C9  UNL     1      -4.564   3.148   0.899  1.00  0.00           C  
HETATM   11  C10 UNL     1      -5.375   3.070  -0.209  1.00  0.00           C  
HETATM   12  F1  UNL     1      -6.320   4.028  -0.478  1.00  0.00           F  
HETATM   13  C11 UNL     1      -5.204   1.984  -1.046  1.00  0.00           C  
HETATM   14  N1  UNL     1      -4.266   1.047  -0.764  1.00  0.00           N  
HETATM   15  C12 UNL     1      -0.022  -1.096   0.477  1.00  0.00           C  
HETATM   16  N2  UNL     1       0.904  -1.055  -0.638  1.00  0.00           N  
HETATM   17  C13 UNL     1       1.630   0.138  -0.882  1.00  0.00           C  
HETATM   18  O2  UNL     1       2.433   0.147  -1.863  1.00  0.00           O  
HETATM   19  C14 UNL     1       1.445   1.299  -0.027  1.00  0.00           C  
HETATM   20  C15 UNL     1       0.477   2.225  -0.351  1.00  0.00           C  
HETATM   21  C16 UNL     1       0.291   3.333   0.452  1.00  0.00           C  
HETATM   22  F2  UNL     1      -0.632   4.291   0.212  1.00  0.00           F  
HETATM   23  C17 UNL     1       1.091   3.473   1.564  1.00  0.00           C  
HETATM   24  C18 UNL     1       2.074   2.536   1.897  1.00  0.00           C  
HETATM   25  C19 UNL     1       2.246   1.436   1.082  1.00  0.00           C  
HETATM   26  C20 UNL     1       3.247   0.410   1.355  1.00  0.00           C  
HETATM   27  N3  UNL     1       3.413  -0.661   0.560  1.00  0.00           N  
HETATM   28  C21 UNL     1       4.332  -1.612   0.802  1.00  0.00           C  
HETATM   29  C22 UNL     1       5.158  -1.517   1.903  1.00  0.00           C  
HETATM   30  C23 UNL     1       4.987  -0.418   2.719  1.00  0.00           C  
HETATM   31  N4  UNL     1       4.050   0.508   2.432  1.00  0.00           N  
HETATM   32  H1  UNL     1       0.315  -0.882  -3.043  1.00  0.00           H  
HETATM   33  H2  UNL     1      -0.201  -2.577  -3.196  1.00  0.00           H  
HETATM   34  H3  UNL     1       1.450  -2.127  -3.667  1.00  0.00           H  
HETATM   35  H4  UNL     1       2.198  -2.501  -1.510  1.00  0.00           H  
HETATM   36  H5  UNL     1       0.353  -4.152  -1.789  1.00  0.00           H  
HETATM   37  H6  UNL     1       0.787  -3.802  -0.052  1.00  0.00           H  
HETATM   38  H7  UNL     1      -1.573  -3.975  -0.315  1.00  0.00           H  
HETATM   39  H8  UNL     1      -1.617  -2.828  -1.674  1.00  0.00           H  
HETATM   40  H9  UNL     1      -1.608  -2.292   1.199  1.00  0.00           H  
HETATM   41  H10 UNL     1      -3.313  -1.537  -0.309  1.00  0.00           H  
HETATM   42  H11 UNL     1      -2.133  -0.665  -1.321  1.00  0.00           H  
HETATM   43  H12 UNL     1      -2.989   2.289   2.064  1.00  0.00           H  
HETATM   44  H13 UNL     1      -4.679   3.994   1.573  1.00  0.00           H  
HETATM   45  H14 UNL     1      -5.832   1.890  -1.936  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.540  -1.576   1.320  1.00  0.00           H  
HETATM   47  H16 UNL     1      -0.320  -0.061   0.708  1.00  0.00           H  
HETATM   48  H17 UNL     1      -0.151   2.118  -1.222  1.00  0.00           H  
HETATM   49  H18 UNL     1       0.939   4.341   2.187  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.682   2.672   2.768  1.00  0.00           H  
HETATM   51  H20 UNL     1       4.470  -2.477   0.163  1.00  0.00           H  
HETATM   52  H21 UNL     1       5.901  -2.279   2.105  1.00  0.00           H  
HETATM   53  H22 UNL     1       5.612  -0.324   3.573  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   16   35
CONECT    3    4   36   37
CONECT    4    5   38   39
CONECT    5    6   15   40
CONECT    6    7   41   42
CONECT    7    8
CONECT    8    9    9   14
CONECT    9   10   43
CONECT   10   11   11   44
CONECT   11   12   13
CONECT   13   14   14   45
CONECT   15   16   46   47
CONECT   16   17
CONECT   17   18   18   19
CONECT   19   20   20   25
CONECT   20   21   48
CONECT   21   22   23   23
CONECT   23   24   49
CONECT   24   25   25   50
CONECT   25   26
CONECT   26   27   27   31
CONECT   27   28
CONECT   28   29   29   51
CONECT   29   30   52
CONECT   30   31   31   53
END

HMDB0251586
     RDKit          3D
Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidi...
 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6574   -1.9341   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -2.1931   -1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -3.3891   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0902   -3.0458   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2627   -1.8813    0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3497   -0.9765   -0.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513    0.1445    0.5371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769    1.1226    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6173    2.1856    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    3.1483    0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3754    3.0704   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3195    4.0283   -0.4776 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    1.9841   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2658    1.0474   -0.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.0964    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -1.0552   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6297    0.1382   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.1472   -1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4448    1.2993   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    2.2252   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    3.3334    0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    4.2913    0.2124 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0912    3.4731    1.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0744    2.5359    1.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    1.4356    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2469    0.4102    1.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4129   -0.6606    0.5599 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -1.6116    0.8015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -1.5169    1.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.4175    2.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498    0.5082    2.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3151   -0.8821   -3.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2006   -2.5771   -3.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -2.1274   -3.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1978   -2.5007   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -4.1518   -1.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7869   -3.8023   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732   -3.9747   -0.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -2.8284   -1.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -2.2915    1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3126   -1.5369   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -0.6650   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    2.2887    2.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6791    3.9938    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8321    1.8902   -1.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -1.5762    1.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.0608    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    2.1181   -1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394    4.3415    2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6817    2.6721    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4699   -2.4771    0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -2.2786    2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6120   -0.3245    3.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
  5 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 16  2  1  0
 25 19  1  0
 31 26  1  0
 14  8  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  9 43  1  0
 10 44  1  0
 13 45  1  0
 15 46  1  0
 15 47  1  0
 20 48  1  0
 23 49  1  0
 24 50  1  0
 28 51  1  0
 29 52  1  0
 30 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂F₂N₄O₂

Average Molecular Weight

424.452

Monoisotopic Molecular Weight

424.17108229

IUPAC Name

2-[4-fluoro-2-(5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl)phenyl]pyrimidine

Traditional Name

2-[4-fluoro-2-(5-{[(5-fluoropyridin-2-yl)oxy]methyl}-2-methylpiperidine-1-carbonyl)phenyl]pyrimidine

CAS Registry Number

Not Available

SMILES

CC1CCC(COC2=NC=C(F)C=C2)CN1C(=O)C1=C(C=CC(F)=C1)C1=NC=CC=N1

InChI Identifier

InChI=1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3

InChI Key

ADNQCBKNFSDDHY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzoylpiperidines. 1-Benzoylpiperidines are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoyl derivatives

Direct Parent

1-benzoylpiperidines

Alternative Parents

Substituents

N-benzoylpiperidine
1-benzoylpiperidine
Halobenzoic acid or derivatives
3-halobenzoic acid or derivatives
N-acyl-piperidine
Benzamide
Benzoic acid or derivatives
Alkyl aryl ether
Halobenzene
Fluorobenzene
Aryl fluoride
Aryl halide
Piperidine
Pyrimidine
Pyridine
Heteroaromatic compound
Tertiary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
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	3.55	ALOGPS
logP	3.85	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	1.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	122.72 m³·mol⁻¹	ChemAxon
Polarizability	42.49 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]+	207.475	30932474
DeepCCS	[M-H]-	205.117	30932474
DeepCCS	[M-2H]-	238.889	30932474
DeepCCS	[M+Na]+	214.38	30932474
AllCCS	[M+H]+	201.0	32859911
AllCCS	[M+H-H2O]+	198.7	32859911
AllCCS	[M+NH4]+	203.2	32859911
AllCCS	[M+Na]+	203.9	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	196.1	32859911
AllCCS	[M+HCOO]-	196.4	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	15.9018 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.37 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2937.8 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	331.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	195.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	170.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	434.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	738.6 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	849.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1424.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	479.5 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	1500.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	432.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	417.7 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	158.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	190.4 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	8.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-	CC1CCC(COC2=NC=C(F)C=C2)CN1C(=O)C1=C(C=CC(F)=C1)C1=NC=CC=N1	4032.9	Standard polar	33892256
Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-	CC1CCC(COC2=NC=C(F)C=C2)CN1C(=O)C1=C(C=CC(F)=C1)C1=NC=CC=N1	3149.5	Standard non polar	33892256
Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-	CC1CCC(COC2=NC=C(F)C=C2)CN1C(=O)C1=C(C=CC(F)=C1)C1=NC=CC=N1	3199.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1390100000-1ee08a04ceb5aa4d6f4b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 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 - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 10V, Positive-QTOF	splash10-0udi-0092100000-6e5bc27b17c9f8689ca6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 20V, Positive-QTOF	splash10-0udi-0292400000-72d77c542bc061b921a8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 40V, Positive-QTOF	splash10-0w29-1984000000-65cd029a7163b597342c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 10V, Negative-QTOF	splash10-00di-0100900000-838b17577bc116f86460	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 20V, Negative-QTOF	splash10-0229-2439600000-4bf0bd51281870e02df5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- 40V, Negative-QTOF	splash10-008c-9210000000-f8f8cf38e0ca9417420f	2021-10-12	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

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64880805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25126518

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 Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)- (HMDB0251586)

MOL for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

3D MOL for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

3D SDF for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

3D-SDF for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

PDB for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

3D PDB for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

SMILES for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

INCHI for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

Structure for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

3D Structure for HMDB0251586 (Methanone, ((2R,5R)-5-(((5-fluoro-2-pyridinyl)oxy)methyl)-2-methyl-1-piperidinyl)(5-fluoro-2-(2-pyrimidinyl)phenyl)-)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra