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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:05:23 UTC

Update Date

2021-09-26 23:00:32 UTC

HMDB ID

HMDB0249573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Camicinal

Description

Camicinal belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids. Based on a literature review very few articles have been published on Camicinal. This compound has been identified in human blood as reported by (PMID: 31557052 ). Camicinal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Camicinal 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


  Mrv1652309112106052D          

 31 34  0  0  0  0            999 V2000
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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
 18 23  1  0  0  0  0
 21 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
 27 31  1  0  0  0  0
M  END

HMDB0249573
     RDKit          3D
Camicinal
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.5685    3.0643    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    1.5742    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.9065    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -0.5068    1.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -1.0704   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.8023   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.3249    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0871    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.3071   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.0458   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.2531   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.2811   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3253   -1.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -2.5580   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.1951   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.9293   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -0.7007    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.3017    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.0190    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    2.0086    2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    2.2921    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    1.5513    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.8361    2.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    0.5753    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.2592   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.2083   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.7871   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.0296   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -1.0966    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8184   -0.2633    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533    1.1380    1.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    3.4669    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395    3.4452    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    3.4025    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.2207   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    1.3282    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    1.2452    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -0.6304   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -2.1863   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -0.1466    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.2842    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    0.7304   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.4114   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -3.1414   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -3.1920   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -3.0264   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -2.1687   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.0198    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -1.3276   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.8484    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    2.5786    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026    3.0597    3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    0.0061    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.8609   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.8851   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -0.6144   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.5974   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.9793   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.4075   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -1.5044    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221   -2.0224    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -0.6284    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987   -0.3491    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625    1.2195    2.7999 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 28  6  1  0
 26 13  1  0
 24 18  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
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
M  END


  Mrv1652309112106052D          

 31 34  0  0  0  0            999 V2000
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -13.6125    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  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
 18 23  1  0  0  0  0
 21 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
 27 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249573

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CN(CC2=CC=C(CC(=O)N3CCC(CC3)NC3=CC(F)=CC=C3)C=C2)CCN1

> <INCHI_IDENTIFIER>
InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3

> <INCHI_KEY>
RZKDEGZIFSJVNA-UHFFFAOYSA-N

> <FORMULA>
C25H33FN4O

> <MOLECULAR_WEIGHT>
424.564

> <EXACT_MASS>
424.263839862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
47.32179409843915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(3-fluorophenyl)amino]piperidin-1-yl}-2-{4-[(3-methylpiperazin-1-yl)methyl]phenyl}ethan-1-one

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.4988095973333317

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.347618162639725

> <JCHEM_POLAR_SURFACE_AREA>
47.61000000000001

> <JCHEM_REFRACTIVITY>
124.62929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4-[(3-fluorophenyl)amino]piperidin-1-yl}-2-{4-[(3-methylpiperazin-1-yl)methyl]phenyl}ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249573
     RDKit          3D
Camicinal
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.5685    3.0643    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    1.5742    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.9065    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -0.5068    1.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -1.0704   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.8023   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.3249    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0871    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.3071   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.0458   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.2531   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.2811   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3253   -1.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -2.5580   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.1951   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.9293   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -0.7007    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.3017    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.0190    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    2.0086    2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    2.2921    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    1.5513    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.8361    2.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    0.5753    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.2592   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.2083   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.7871   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.0296   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -1.0966    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8184   -0.2633    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533    1.1380    1.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    3.4669    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395    3.4452    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    3.4025    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.2207   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    1.3282    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    1.2452    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -0.6304   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -2.1863   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -0.1466    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.2842    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    0.7304   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.4114   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -3.1414   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -3.1920   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -3.0264   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -2.1687   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.0198    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -1.3276   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.8484    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    2.5786    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026    3.0597    3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    0.0061    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.8609   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.8851   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -0.6144   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.5974   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.9793   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.4075   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -1.5044    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221   -2.0224    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -0.6284    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987   -0.3491    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625    1.2195    2.7999 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 28  6  1  0
 26 13  1  0
 24 18  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
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  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      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      17.338  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      14.670  -5.390   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      20.005 -16.170   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      20.005 -20.790   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      18.672 -21.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -23.870   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   31  F   UNK     0      17.338 -25.410   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    4    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   27                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0249573
HETATM    1  C1  UNL     1      -6.568   3.064   0.899  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.673   1.574   0.843  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.322   0.906   1.114  1.00  0.00           C  
HETATM    4  N1  UNL     1      -5.430  -0.507   1.074  1.00  0.00           N  
HETATM    5  C4  UNL     1      -5.060  -1.070  -0.179  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.640  -0.802  -0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.767  -0.325   0.429  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.450  -0.087   0.069  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.963  -0.307  -1.209  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.459  -0.046  -1.552  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.285  -1.253  -1.336  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.689  -2.281  -0.914  1.00  0.00           O  
HETATM   13  N2  UNL     1       2.666  -1.325  -1.567  1.00  0.00           N  
HETATM   14  C11 UNL     1       3.388  -2.558  -1.329  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.800  -2.195  -0.946  1.00  0.00           C  
HETATM   16  C13 UNL     1       4.885  -0.929  -0.107  1.00  0.00           C  
HETATM   17  N3  UNL     1       6.275  -0.701   0.197  1.00  0.00           N  
HETATM   18  C14 UNL     1       6.760   0.302   1.091  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.874   1.019   1.857  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.321   2.009   2.736  1.00  0.00           C  
HETATM   21  C17 UNL     1       7.664   2.292   2.858  1.00  0.00           C  
HETATM   22  C18 UNL     1       8.525   1.551   2.074  1.00  0.00           C  
HETATM   23  F1  UNL     1       9.864   1.836   2.198  1.00  0.00           F  
HETATM   24  C19 UNL     1       8.100   0.575   1.205  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.377   0.259  -0.905  1.00  0.00           C  
HETATM   26  C21 UNL     1       3.481  -0.208  -2.044  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.853  -0.787  -2.157  1.00  0.00           C  
HETATM   28  C23 UNL     1      -3.167  -1.030  -1.819  1.00  0.00           C  
HETATM   29  C24 UNL     1      -6.579  -1.097   1.663  1.00  0.00           C  
HETATM   30  C25 UNL     1      -7.818  -0.263   1.664  1.00  0.00           C  
HETATM   31  N4  UNL     1      -7.553   1.138   1.925  1.00  0.00           N  
HETATM   32  H1  UNL     1      -7.274   3.467   0.117  1.00  0.00           H  
HETATM   33  H2  UNL     1      -6.939   3.445   1.863  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.534   3.402   0.685  1.00  0.00           H  
HETATM   35  H4  UNL     1      -7.028   1.221  -0.149  1.00  0.00           H  
HETATM   36  H5  UNL     1      -4.907   1.328   2.050  1.00  0.00           H  
HETATM   37  H6  UNL     1      -4.661   1.245   0.269  1.00  0.00           H  
HETATM   38  H7  UNL     1      -5.664  -0.630  -1.028  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.190  -2.186  -0.192  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.119  -0.147   1.440  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.781   0.284   0.817  1.00  0.00           H  
HETATM   42  H11 UNL     1       0.833   0.730  -0.821  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.591   0.411  -2.543  1.00  0.00           H  
HETATM   44  H13 UNL     1       2.915  -3.141  -0.506  1.00  0.00           H  
HETATM   45  H14 UNL     1       3.430  -3.192  -2.249  1.00  0.00           H  
HETATM   46  H15 UNL     1       5.163  -3.026  -0.275  1.00  0.00           H  
HETATM   47  H16 UNL     1       5.487  -2.169  -1.801  1.00  0.00           H  
HETATM   48  H17 UNL     1       4.316  -1.020   0.833  1.00  0.00           H  
HETATM   49  H18 UNL     1       6.992  -1.328  -0.284  1.00  0.00           H  
HETATM   50  H19 UNL     1       4.804   0.848   1.824  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.626   2.579   3.343  1.00  0.00           H  
HETATM   52  H21 UNL     1       8.003   3.060   3.542  1.00  0.00           H  
HETATM   53  H22 UNL     1       8.785   0.006   0.599  1.00  0.00           H  
HETATM   54  H23 UNL     1       3.728   0.861  -0.247  1.00  0.00           H  
HETATM   55  H24 UNL     1       5.212   0.885  -1.237  1.00  0.00           H  
HETATM   56  H25 UNL     1       4.161  -0.614  -2.820  1.00  0.00           H  
HETATM   57  H26 UNL     1       2.899   0.597  -2.478  1.00  0.00           H  
HETATM   58  H27 UNL     1      -1.521  -0.979  -3.188  1.00  0.00           H  
HETATM   59  H28 UNL     1      -3.893  -1.407  -2.543  1.00  0.00           H  
HETATM   60  H29 UNL     1      -6.342  -1.504   2.678  1.00  0.00           H  
HETATM   61  H30 UNL     1      -6.822  -2.022   1.064  1.00  0.00           H  
HETATM   62  H31 UNL     1      -8.473  -0.628   2.491  1.00  0.00           H  
HETATM   63  H32 UNL     1      -8.399  -0.349   0.732  1.00  0.00           H  
HETATM   64  H33 UNL     1      -6.963   1.220   2.800  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3   31   35
CONECT    3    4   36   37
CONECT    4    5   29
CONECT    5    6   38   39
CONECT    6    7    7   28
CONECT    7    8   40
CONECT    8    9    9   41
CONECT    9   10   27
CONECT   10   11   42   43
CONECT   11   12   12   13
CONECT   13   14   26
CONECT   14   15   44   45
CONECT   15   16   46   47
CONECT   16   17   25   48
CONECT   17   18   49
CONECT   18   19   19   24
CONECT   19   20   50
CONECT   20   21   21   51
CONECT   21   22   52
CONECT   22   23   24   24
CONECT   24   53
CONECT   25   26   54   55
CONECT   26   56   57
CONECT   27   28   28   58
CONECT   28   59
CONECT   29   30   60   61
CONECT   30   31   62   63
CONECT   31   64
END

HMDB0249573
     RDKit          3D
Camicinal
 64 67  0  0  0  0  0  0  0  0999 V2000
   -6.5685    3.0643    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6729    1.5742    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    0.9065    1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4296   -0.5068    1.0738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -1.0704   -0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396   -0.8023   -0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.3249    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496   -0.0871    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9632   -0.3071   -1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589   -0.0458   -1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -1.2531   -1.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.2811   -0.9136 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3253   -1.5666 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876   -2.5580   -1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7998   -2.1951   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848   -0.9293   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2749   -0.7007    0.1971 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601    0.3017    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8736    1.0190    1.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210    2.0086    2.7357 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639    2.2921    2.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    1.5513    2.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.8361    2.1976 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0999    0.5753    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766    0.2592   -0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4806   -0.2083   -2.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8527   -0.7871   -2.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670   -1.0296   -1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5791   -1.0966    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8184   -0.2633    1.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5533    1.1380    1.9253 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2738    3.4669    0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9395    3.4452    1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5339    3.4025    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0279    1.2207   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    1.3282    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612    1.2452    0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6638   -0.6304   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905   -2.1863   -0.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190   -0.1466    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.2842    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334    0.7304   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5911    0.4114   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9151   -3.1414   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4303   -3.1920   -2.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626   -3.0264   -0.2747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -2.1687   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -1.0198    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925   -1.3276   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039    0.8484    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    2.5786    3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0026    3.0597    3.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7847    0.0061    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.8609   -0.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120    0.8851   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1606   -0.6144   -2.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8991    0.5974   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.9793   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8934   -1.4075   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3421   -1.5044    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221   -2.0224    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4729   -0.6284    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3987   -0.3491    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9625    1.2195    2.7999 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 16 25  1  0
 25 26  1  0
  9 27  1  0
 27 28  2  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31  2  1  0
 28  6  1  0
 26 13  1  0
 24 18  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
  5 38  1  0
  5 39  1  0
  7 40  1  0
  8 41  1  0
 10 42  1  0
 10 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 19 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 28 59  1  0
 29 60  1  0
 29 61  1  0
 30 62  1  0
 30 63  1  0
 31 64  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₃₃FN₄O

Average Molecular Weight

424.564

Monoisotopic Molecular Weight

424.263839862

IUPAC Name

1-{4-[(3-fluorophenyl)amino]piperidin-1-yl}-2-{4-[(3-methylpiperazin-1-yl)methyl]phenyl}ethan-1-one

Traditional Name

1-{4-[(3-fluorophenyl)amino]piperidin-1-yl}-2-{4-[(3-methylpiperazin-1-yl)methyl]phenyl}ethanone

CAS Registry Number

Not Available

SMILES

CC1CN(CC2=CC=C(CC(=O)N3CCC(CC3)NC3=CC(F)=CC=C3)C=C2)CCN1

InChI Identifier

InChI=1S/C25H33FN4O/c1-19-17-29(14-11-27-19)18-21-7-5-20(6-8-21)15-25(31)30-12-9-23(10-13-30)28-24-4-2-3-22(26)16-24/h2-8,16,19,23,27-28H,9-15,17-18H2,1H3

InChI Key

RZKDEGZIFSJVNA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
N-acyl-piperidine
Benzylamine
Phenylmethylamine
Aniline or substituted anilines
Phenylalkylamine
4-aminopiperidine
Fluorobenzene
Halobenzene
Secondary aliphatic/aromatic amine
N-alkylpiperazine
Aralkylamine
Piperidine
Piperazine
Aryl halide
Aryl fluoride
1,4-diazinane
Tertiary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Carboxamide group
Amino acid or derivatives
Secondary amine
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Secondary aliphatic amine
Organic oxide
Amine
Organic oxygen compound
Organohalogen compound
Carbonyl group
Organic nitrogen compound
Organofluoride
Hydrocarbon derivative
Organonitrogen compound
Organooxygen 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)

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	3.37	ALOGPS
logP	2.5	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	9.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	47.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.63 m³·mol⁻¹	ChemAxon
Polarizability	47.32 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	211.317	30932474
DeepCCS	[M-H]-	208.959	30932474
DeepCCS	[M-2H]-	243.179	30932474
DeepCCS	[M+Na]+	218.406	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Camicinal	CC1CN(CC2=CC=C(CC(=O)N3CCC(CC3)NC3=CC(F)=CC=C3)C=C2)CCN1	4379.6	Standard polar	33892256
Camicinal	CC1CN(CC2=CC=C(CC(=O)N3CCC(CC3)NC3=CC(F)=CC=C3)C=C2)CCN1	3624.2	Standard non polar	33892256
Camicinal	CC1CN(CC2=CC=C(CC(=O)N3CCC(CC3)NC3=CC(F)=CC=C3)C=C2)CCN1	3762.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Camicinal,1TMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C)CC3)C=C2)CCN1	3617.1	Semi standard non polar	33892256
Camicinal,1TMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C)CC3)C=C2)CCN1	3341.0	Standard non polar	33892256
Camicinal,1TMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C)CC3)C=C2)CCN1	4348.9	Standard polar	33892256
Camicinal,1TMS,isomer #2	CC1CN(CC2=CC=C(CC(=O)N3CCC(NC4=CC=CC(F)=C4)CC3)C=C2)CCN1[Si](C)(C)C	3771.0	Semi standard non polar	33892256
Camicinal,1TMS,isomer #2	CC1CN(CC2=CC=C(CC(=O)N3CCC(NC4=CC=CC(F)=C4)CC3)C=C2)CCN1[Si](C)(C)C	3555.9	Standard non polar	33892256
Camicinal,1TMS,isomer #2	CC1CN(CC2=CC=C(CC(=O)N3CCC(NC4=CC=CC(F)=C4)CC3)C=C2)CCN1[Si](C)(C)C	4478.7	Standard polar	33892256
Camicinal,2TMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C)CC3)C=C2)CCN1[Si](C)(C)C	3633.8	Semi standard non polar	33892256
Camicinal,2TMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C)CC3)C=C2)CCN1[Si](C)(C)C	3487.4	Standard non polar	33892256
Camicinal,2TMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C)CC3)C=C2)CCN1[Si](C)(C)C	4249.5	Standard polar	33892256
Camicinal,1TBDMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)CC3)C=C2)CCN1	3851.8	Semi standard non polar	33892256
Camicinal,1TBDMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)CC3)C=C2)CCN1	3526.0	Standard non polar	33892256
Camicinal,1TBDMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)CC3)C=C2)CCN1	4401.5	Standard polar	33892256
Camicinal,1TBDMS,isomer #2	CC1CN(CC2=CC=C(CC(=O)N3CCC(NC4=CC=CC(F)=C4)CC3)C=C2)CCN1[Si](C)(C)C(C)(C)C	3984.6	Semi standard non polar	33892256
Camicinal,1TBDMS,isomer #2	CC1CN(CC2=CC=C(CC(=O)N3CCC(NC4=CC=CC(F)=C4)CC3)C=C2)CCN1[Si](C)(C)C(C)(C)C	3731.6	Standard non polar	33892256
Camicinal,1TBDMS,isomer #2	CC1CN(CC2=CC=C(CC(=O)N3CCC(NC4=CC=CC(F)=C4)CC3)C=C2)CCN1[Si](C)(C)C(C)(C)C	4577.1	Standard polar	33892256
Camicinal,2TBDMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)CC3)C=C2)CCN1[Si](C)(C)C(C)(C)C	4038.4	Semi standard non polar	33892256
Camicinal,2TBDMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)CC3)C=C2)CCN1[Si](C)(C)C(C)(C)C	3821.8	Standard non polar	33892256
Camicinal,2TBDMS,isomer #1	CC1CN(CC2=CC=C(CC(=O)N3CCC(N(C4=CC=CC(F)=C4)[Si](C)(C)C(C)(C)C)CC3)C=C2)CCN1[Si](C)(C)C(C)(C)C	4344.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Camicinal GC-MS (Non-derivatized) - 70eV, Positive	splash10-0knc-6893300000-8091eaadd8ee1b45d68c	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Camicinal 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 - Camicinal 10V, Positive-QTOF	splash10-004i-0000900000-fc575e27a6705a26ea7f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camicinal 20V, Positive-QTOF	splash10-004i-0709700000-643472dff2a473782af0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camicinal 40V, Positive-QTOF	splash10-01pk-9752300000-faf9d7dde0729cfd1a99	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camicinal 10V, Negative-QTOF	splash10-00di-0000900000-184996aa2c63a61ccdf1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camicinal 20V, Negative-QTOF	splash10-00di-2216900000-fb6711e9a6974551c118	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Camicinal 40V, Negative-QTOF	splash10-03di-1926100000-6246d0c9e4dda341bea1	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

57876210

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Camicinal

METLIN ID

Not Available

PubChem Compound

53356543

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 Camicinal (HMDB0249573)

MOL for HMDB0249573 (Camicinal)

3D MOL for HMDB0249573 (Camicinal)

3D SDF for HMDB0249573 (Camicinal)

3D-SDF for HMDB0249573 (Camicinal)

PDB for HMDB0249573 (Camicinal)

3D PDB for HMDB0249573 (Camicinal)

SMILES for HMDB0249573 (Camicinal)

INCHI for HMDB0249573 (Camicinal)

Structure for HMDB0249573 (Camicinal)

3D Structure for HMDB0249573 (Camicinal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra