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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-12 00:39:47 UTC

Update Date

2021-09-26 23:18:31 UTC

HMDB ID

HMDB0260408

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide

Description

N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzenecarboximidic acid belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Based on a literature review very few articles have been published on N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzenecarboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[2-[(r)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1h-pyrrol-3-yl]benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide 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


  Mrv1652309122102402D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   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
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -3.5724    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

HMDB0260408
     RDKit          3D
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-...
 48 50  0  0  0  0  0  0  0  0999 V2000
    2.4936    1.7091   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.5408   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.5927    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.6714   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    2.0389    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    1.3101    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    1.4140   -1.3093 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574    1.9898    0.5948 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.0303    0.4900 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.4829    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.5516    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.5366    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.5136   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.5520   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -2.0091   -1.1462 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2742   -2.2784   -2.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -2.3292    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -3.0664    1.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -3.0623    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.2829    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.8290    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.9982    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -0.5102    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.8012    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    0.3388    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    0.7312    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595    1.5329    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.9766   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065    1.6184   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.8113   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.1313   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.5383   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.4015   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.0269    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    3.1492    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -0.5461    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.4140    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.3359   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.4618   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -3.5686    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -3.5568    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.1074    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.7309   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4382    0.3634    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0679    1.7905    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    2.6178   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    1.9829   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    0.5453   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 13  2  1  0
 21 17  2  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END


  Mrv1652309122102402D          

 30 32  0  0  0  0            999 V2000
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 N   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
    0.0000   -1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.6674   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -2.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -2.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652   -3.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936   -4.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    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
   -3.5724    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    1.7605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 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
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0260408

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F3N3O3S/c1-13-16(24-10-8-17(13)29-12-20(21,22)23)11-30(28)19-15(7-9-25-19)26-18(27)14-5-3-2-4-6-14/h2-10,25H,11-12H2,1H3,(H,26,27)

> <INCHI_KEY>
JCDDXQPKWDYONW-UHFFFAOYSA-N

> <FORMULA>
C20H18F3N3O3S

> <MOLECULAR_WEIGHT>
437.44

> <EXACT_MASS>
437.102097115

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.14439260613317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.973406975666667

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.918446325940113

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.560265233839214

> <JCHEM_PKA_STRONGEST_BASIC>
4.164137201747096

> <JCHEM_POLAR_SURFACE_AREA>
84.08

> <JCHEM_REFRACTIVITY>
108.76980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260408
     RDKit          3D
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-...
 48 50  0  0  0  0  0  0  0  0999 V2000
    2.4936    1.7091   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.5408   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.5927    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.6714   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    2.0389    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    1.3101    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    1.4140   -1.3093 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574    1.9898    0.5948 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.0303    0.4900 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.4829    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.5516    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.5366    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.5136   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.5520   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -2.0091   -1.1462 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2742   -2.2784   -2.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -2.3292    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -3.0664    1.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -3.0623    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.2829    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.8290    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.9982    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -0.5102    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.8012    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    0.3388    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    0.7312    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595    1.5329    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.9766   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065    1.6184   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.8113   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.1313   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.5383   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.4015   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.0269    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    3.1492    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -0.5461    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.4140    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.3359   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.4618   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -3.5686    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -3.5568    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.1074    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.7309   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4382    0.3634    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0679    1.7905    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    2.6178   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    1.9829   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    0.5453   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 13  2  1  0
 21 17  2  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0       0.000  -3.080   0.000  0.00  0.00           S+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.246  -5.525   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.770  -6.990   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.246  -5.525   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       2.711  -5.049   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.855  -6.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.535  -7.586   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.320  -5.604   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.640  -4.098   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.104  -3.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.249  -4.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.929  -6.158   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.464  -6.634   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      -6.668   5.390   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0      -4.565   5.954   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0      -6.105   3.286   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   11                                                       
CONECT   16   12   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25    3   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0260408
HETATM    1  C1  UNL     1       2.494   1.709  -1.514  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.780   0.541  -0.666  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.998   0.593   0.072  1.00  0.00           C  
HETATM    4  O1  UNL     1       4.791   1.671  -0.037  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.975   2.039   0.464  1.00  0.00           C  
HETATM    6  C5  UNL     1       7.222   1.310   0.091  1.00  0.00           C  
HETATM    7  F1  UNL     1       7.364   1.414  -1.309  1.00  0.00           F  
HETATM    8  F2  UNL     1       8.357   1.990   0.595  1.00  0.00           F  
HETATM    9  F3  UNL     1       7.363   0.030   0.490  1.00  0.00           F  
HETATM   10  C6  UNL     1       4.292  -0.483   0.873  1.00  0.00           C  
HETATM   11  C7  UNL     1       3.387  -1.552   0.910  1.00  0.00           C  
HETATM   12  N1  UNL     1       2.264  -1.537   0.192  1.00  0.00           N  
HETATM   13  C8  UNL     1       1.925  -0.514  -0.605  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.684  -0.552  -1.367  1.00  0.00           C  
HETATM   15  S1  UNL     1      -0.284  -2.009  -1.146  1.00  0.00           S  
HETATM   16  O2  UNL     1      -1.274  -2.278  -2.229  1.00  0.00           O  
HETATM   17  C10 UNL     1      -0.822  -2.329   0.475  1.00  0.00           C  
HETATM   18  N2  UNL     1      -0.229  -3.066   1.430  1.00  0.00           N  
HETATM   19  C11 UNL     1      -0.968  -3.062   2.548  1.00  0.00           C  
HETATM   20  C12 UNL     1      -2.109  -2.283   2.320  1.00  0.00           C  
HETATM   21  C13 UNL     1      -2.011  -1.829   1.026  1.00  0.00           C  
HETATM   22  N3  UNL     1      -2.924  -0.998   0.322  1.00  0.00           N  
HETATM   23  C14 UNL     1      -4.109  -0.510   0.898  1.00  0.00           C  
HETATM   24  O3  UNL     1      -4.401  -0.801   2.076  1.00  0.00           O  
HETATM   25  C15 UNL     1      -5.032   0.339   0.163  1.00  0.00           C  
HETATM   26  C16 UNL     1      -6.241   0.731   0.746  1.00  0.00           C  
HETATM   27  C17 UNL     1      -7.159   1.533   0.112  1.00  0.00           C  
HETATM   28  C18 UNL     1      -6.882   1.977  -1.162  1.00  0.00           C  
HETATM   29  C19 UNL     1      -5.707   1.618  -1.777  1.00  0.00           C  
HETATM   30  C20 UNL     1      -4.805   0.811  -1.112  1.00  0.00           C  
HETATM   31  H1  UNL     1       3.467   2.131  -1.897  1.00  0.00           H  
HETATM   32  H2  UNL     1       2.010   2.538  -0.971  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.935   1.401  -2.426  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.985   2.027   1.620  1.00  0.00           H  
HETATM   35  H5  UNL     1       6.166   3.149   0.265  1.00  0.00           H  
HETATM   36  H6  UNL     1       5.182  -0.546   1.510  1.00  0.00           H  
HETATM   37  H7  UNL     1       3.596  -2.414   1.534  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.016   0.336  -1.161  1.00  0.00           H  
HETATM   39  H9  UNL     1       0.893  -0.462  -2.472  1.00  0.00           H  
HETATM   40  H10 UNL     1       0.696  -3.569   1.282  1.00  0.00           H  
HETATM   41  H11 UNL     1      -0.769  -3.557   3.492  1.00  0.00           H  
HETATM   42  H12 UNL     1      -2.888  -2.107   3.066  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.716  -0.731  -0.674  1.00  0.00           H  
HETATM   44  H14 UNL     1      -6.438   0.363   1.762  1.00  0.00           H  
HETATM   45  H15 UNL     1      -8.068   1.791   0.629  1.00  0.00           H  
HETATM   46  H16 UNL     1      -7.600   2.618  -1.687  1.00  0.00           H  
HETATM   47  H17 UNL     1      -5.520   1.983  -2.775  1.00  0.00           H  
HETATM   48  H18 UNL     1      -3.885   0.545  -1.622  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3    3   13
CONECT    3    4   10
CONECT    4    5
CONECT    5    6   34   35
CONECT    6    7    8    9
CONECT   10   11   11   36
CONECT   11   12   37
CONECT   12   13   13
CONECT   13   14
CONECT   14   15   38   39
CONECT   15   16   16   17
CONECT   17   18   21   21
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   42
CONECT   21   22
CONECT   22   23   43
CONECT   23   24   24   25
CONECT   25   26   26   30
CONECT   26   27   44
CONECT   27   28   28   45
CONECT   28   29   46
CONECT   29   30   30   47
CONECT   30   48
END

HMDB0260408
     RDKit          3D
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-...
 48 50  0  0  0  0  0  0  0  0999 V2000
    2.4936    1.7091   -1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    0.5408   -0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    0.5927    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906    1.6714   -0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9748    2.0389    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    1.3101    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3639    1.4140   -1.3093 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3574    1.9898    0.5948 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3625    0.0303    0.4900 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2921   -0.4829    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3869   -1.5516    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.5366    0.1924 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9247   -0.5136   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844   -0.5520   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2841   -2.0091   -1.1462 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2742   -2.2784   -2.2289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8221   -2.3292    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2290   -3.0664    1.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -3.0623    2.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -2.2829    2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0112   -1.8290    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9244   -0.9982    0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -0.5102    0.8976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4012   -0.8012    2.0759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0316    0.3388    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410    0.7312    0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1595    1.5329    0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8816    1.9766   -1.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7065    1.6184   -1.7772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    0.8113   -1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    2.1313   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0101    2.5383   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.4015   -2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9846    2.0269    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1663    3.1492    0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -0.5461    1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961   -2.4140    1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159    0.3359   -1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -0.4618   -2.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963   -3.5686    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7694   -3.5568    3.4925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879   -2.1074    3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7162   -0.7309   -0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4382    0.3634    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0679    1.7905    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6001    2.6178   -1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202    1.9829   -2.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    0.5453   -1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  6  9  1  0
  3 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 13  2  1  0
 21 17  2  0
 30 25  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  5 34  1  0
  5 35  1  0
 10 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 26 44  1  0
 27 45  1  0
 28 46  1  0
 29 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzenecarboximidate	Generator
N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphinyl}-1H-pyrrol-3-yl)benzenecarboximidate	Generator
N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulphinyl}-1H-pyrrol-3-yl)benzenecarboximidic acid	Generator
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulphinyl]-1H-pyrrol-3-yl]benzamide	Generator

Chemical Formula

C₂₀H₁₈F₃N₃O₃S

Average Molecular Weight

437.44

Monoisotopic Molecular Weight

437.102097115

IUPAC Name

N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzamide

Traditional Name

N-(2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-pyrrol-3-yl)benzamide

CAS Registry Number

Not Available

SMILES

CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1

InChI Identifier

InChI=1S/C20H18F3N3O3S/c1-13-16(24-10-8-17(13)29-12-20(21,22)23)11-30(28)19-15(7-9-25-19)26-18(27)14-5-3-2-4-6-14/h2-10,25H,11-12H2,1H3,(H,26,27)

InChI Key

JCDDXQPKWDYONW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

Alternative Parents

Substituents

Benzamide
Benzoyl
Methylpyridine
Alkyl aryl ether
Substituted pyrrole
Pyridine
Heteroaromatic compound
Pyrrole
Sulfoxide
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Sulfinyl compound
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl halide
Alkyl fluoride
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	3.21	ALOGPS
logP	3.97	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	84.08 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	108.77 m³·mol⁻¹	ChemAxon
Polarizability	41.14 Å³	ChemAxon
Number of Rings	3	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
AllCCS	[M+H]+	198.658	32859911
AllCCS	[M+H-H2O]+	196.276	32859911
AllCCS	[M+Na]+	201.47	32859911
AllCCS	[M+NH4]+	200.845	32859911
AllCCS	[M-H]-	191.708	32859911
AllCCS	[M+Na-2H]-	191.463	32859911
AllCCS	[M+HCOO]-	191.344	32859911
DeepCCS	[M+H]+	193.481	30932474
DeepCCS	[M-H]-	191.123	30932474
DeepCCS	[M-2H]-	225.114	30932474
DeepCCS	[M+Na]+	200.301	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1	4423.9	Standard polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1	3347.2	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1	3176.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C[NH]1	2885.8	Semi standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C[NH]1	2921.2	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=C[NH]1	3582.7	Standard polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1[Si](C)(C)C	3105.8	Semi standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1[Si](C)(C)C	3131.1	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1[Si](C)(C)C	3755.2	Standard polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,2TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=CN1[Si](C)(C)C	3035.0	Semi standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,2TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=CN1[Si](C)(C)C	3035.4	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,2TMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C)C=CN1[Si](C)(C)C	3440.9	Standard polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C[NH]1	3075.6	Semi standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C[NH]1	3120.9	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C[NH]1	3648.7	Standard polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TBDMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1[Si](C)(C)C(C)(C)C	3299.1	Semi standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TBDMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1[Si](C)(C)C(C)(C)C	3325.9	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,1TBDMS,isomer #2	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(NC(=O)C2=CC=CC=C2)C=CN1[Si](C)(C)C(C)(C)C	3782.8	Standard polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,2TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=CN1[Si](C)(C)C(C)(C)C	3405.7	Semi standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,2TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=CN1[Si](C)(C)C(C)(C)C	3407.4	Standard non polar	33892256
N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide,2TBDMS,isomer #1	CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)C1=C(N(C(=O)C2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=CN1[Si](C)(C)C(C)(C)C	3577.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-2942100000-21eda47d97d8c51d3b83	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

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-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide (HMDB0260408)

MOL for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

3D MOL for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

3D SDF for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

3D-SDF for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

PDB for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

3D PDB for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

SMILES for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

INCHI for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

Structure for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

3D Structure for HMDB0260408 (N-[2-[(R)-[3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-pyrrol-3-yl]benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra