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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-07 07:48:33 UTC

Update Date

2021-09-26 22:50:26 UTC

HMDB ID

HMDB0242725

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

Description

Ostarine D4 belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on Ostarine D4. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-3-(4-cyanophenoxy)-n-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 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


  Mrv1652309072109582D          

 28 29  0  0  0  0            999 V2000
    0.6039   -2.4750    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   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
    1.4289   -5.7750    0.0000 C   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   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  3  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END

HMDB0242725
     RDKit          3D
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-met...
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.4659    1.1071    3.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.1813    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.6828    3.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.2565    2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -1.0898    2.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.9226    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -1.7836    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.6061    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -0.5425    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972   -0.3534    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.1904   -0.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.3391    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.1353    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0316    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.2966    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    0.6065    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.8320   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    1.8133   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.9108   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.0451   -3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    1.1426   -5.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.2116   -6.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0458   -3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9052   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.1497   -4.8881 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.4074   -5.0381 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.8874   -3.4298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.0475   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.8972    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.3569    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.0322    4.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.0070    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.3905    3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.2212    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -2.6403    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2777   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.1555    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.8724    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.9266    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.5062   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.6904   -3.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.8326   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  3  0
  9 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 13  6  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 28 42  1  0
M  END


  Mrv1652309072109582D          

 28 29  0  0  0  0            999 V2000
    0.6039   -2.4750    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   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
    1.4289   -5.7750    0.0000 C   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   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 N   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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    0.0000    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
    0.7145    1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020    1.9520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 O   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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  2 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  3  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0242725

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)

> <INCHI_KEY>
JNGVJMBLXIUVRD-UHFFFAOYSA-N

> <FORMULA>
C19H14F3N3O3

> <MOLECULAR_WEIGHT>
389.334

> <EXACT_MASS>
389.098725812

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0711966130053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
3.272520776333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.82367730312544

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946099401455145

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036678814975233

> <JCHEM_POLAR_SURFACE_AREA>
106.14

> <JCHEM_REFRACTIVITY>
95.05090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0242725
     RDKit          3D
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-met...
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.4659    1.1071    3.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.1813    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.6828    3.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.2565    2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -1.0898    2.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.9226    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -1.7836    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.6061    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -0.5425    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972   -0.3534    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.1904   -0.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.3391    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.1353    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0316    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.2966    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    0.6065    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.8320   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    1.8133   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.9108   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.0451   -3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    1.1426   -5.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.2116   -6.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0458   -3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9052   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.1497   -4.8881 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.4074   -5.0381 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.8874   -3.4298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.0475   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.8972    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.3569    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.0322    4.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.0070    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.3905    3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.2212    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -2.6403    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2777   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.1555    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.8724    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.9266    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.5062   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.6904   -3.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.8326   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  3  0
  9 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 13  6  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 28 42  1  0
M  END

HEADER    PROTEIN                                 07-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-21         0                                  
HETATM    1  C   UNK     0       1.127  -4.620   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       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001 -14.630   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       1.334   5.390   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -2.667   3.080   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -0.564   3.644   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -2.104   0.976   0.000  0.00  0.00           F+0
HETATM   28  O   UNK     0       4.207  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13   28                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    2                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

COMPND    HMDB0242725
HETATM    1  C1  UNL     1      -1.466   1.107   3.292  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.826  -0.181   2.640  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.957  -0.683   3.282  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.753  -1.257   2.808  1.00  0.00           C  
HETATM    5  O2  UNL     1       0.411  -1.090   2.284  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.564  -0.923   1.766  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.084  -1.784   0.813  1.00  0.00           C  
HETATM    8  C6  UNL     1       3.328  -1.606   0.251  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.116  -0.542   0.622  1.00  0.00           C  
HETATM   10  C8  UNL     1       5.397  -0.353   0.030  1.00  0.00           C  
HETATM   11  N1  UNL     1       6.423  -0.190  -0.460  1.00  0.00           N  
HETATM   12  C9  UNL     1       3.629   0.339   1.574  1.00  0.00           C  
HETATM   13  C10 UNL     1       2.391   0.135   2.114  1.00  0.00           C  
HETATM   14  C11 UNL     1      -2.152   0.032   1.217  1.00  0.00           C  
HETATM   15  O3  UNL     1      -3.257  -0.297   0.768  1.00  0.00           O  
HETATM   16  N2  UNL     1      -1.181   0.606   0.378  1.00  0.00           N  
HETATM   17  C12 UNL     1      -1.364   0.832  -1.027  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.126   1.813  -1.574  1.00  0.00           C  
HETATM   19  C14 UNL     1      -2.210   1.911  -2.940  1.00  0.00           C  
HETATM   20  C15 UNL     1      -1.547   1.045  -3.789  1.00  0.00           C  
HETATM   21  C16 UNL     1      -1.638   1.143  -5.218  1.00  0.00           C  
HETATM   22  N3  UNL     1      -1.726   1.212  -6.356  1.00  0.00           N  
HETATM   23  C17 UNL     1      -0.772   0.046  -3.250  1.00  0.00           C  
HETATM   24  C18 UNL     1      -0.037  -0.905  -4.149  1.00  0.00           C  
HETATM   25  F1  UNL     1       0.831  -0.150  -4.888  1.00  0.00           F  
HETATM   26  F2  UNL     1      -0.998  -1.407  -5.038  1.00  0.00           F  
HETATM   27  F3  UNL     1       0.569  -1.887  -3.430  1.00  0.00           F  
HETATM   28  C19 UNL     1      -0.691  -0.047  -1.889  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.149   1.897   2.906  1.00  0.00           H  
HETATM   30  H2  UNL     1      -0.420   1.357   3.223  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.699   1.032   4.393  1.00  0.00           H  
HETATM   32  H4  UNL     1      -3.608   0.007   3.554  1.00  0.00           H  
HETATM   33  H5  UNL     1      -0.691  -1.390   3.945  1.00  0.00           H  
HETATM   34  H6  UNL     1      -1.251  -2.221   2.489  1.00  0.00           H  
HETATM   35  H7  UNL     1       1.517  -2.640   0.474  1.00  0.00           H  
HETATM   36  H8  UNL     1       3.732  -2.278  -0.484  1.00  0.00           H  
HETATM   37  H9  UNL     1       4.282   1.156   1.837  1.00  0.00           H  
HETATM   38  H10 UNL     1       2.064   0.872   2.866  1.00  0.00           H  
HETATM   39  H11 UNL     1      -0.262   0.927   0.739  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.661   2.506  -0.923  1.00  0.00           H  
HETATM   41  H13 UNL     1      -2.808   2.690  -3.393  1.00  0.00           H  
HETATM   42  H14 UNL     1      -0.088  -0.833  -1.458  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3    4   14
CONECT    3   32
CONECT    4    5   33   34
CONECT    5    6
CONECT    6    7    7   13
CONECT    7    8   35
CONECT    8    9    9   36
CONECT    9   10   12
CONECT   10   11   11   11
CONECT   12   13   13   37
CONECT   13   38
CONECT   14   15   15   16
CONECT   16   17   39
CONECT   17   18   18   28
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   21   23
CONECT   21   22   22   22
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   28   42
END

HMDB0242725
     RDKit          3D
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-met...
 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.4659    1.1071    3.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8264   -0.1813    2.6397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566   -0.6828    3.2817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7527   -1.2565    2.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -1.0898    2.2839 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641   -0.9226    1.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844   -1.7836    0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.6061    0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -0.5425    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972   -0.3534    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4227   -0.1904   -0.4603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.3391    1.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3913    0.1353    2.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.0316    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2568   -0.2966    0.7677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    0.6065    0.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    0.8320   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    1.8133   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098    1.9108   -2.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5470    1.0451   -3.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    1.1426   -5.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    1.2116   -6.3559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720    0.0458   -3.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -0.9052   -4.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313   -0.1497   -4.8881 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978   -1.4074   -5.0381 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5685   -1.8874   -3.4298 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915   -0.0475   -1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1488    1.8972    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.3569    3.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988    1.0322    4.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081    0.0070    3.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -1.3905    3.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.2212    2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5166   -2.6403    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2777   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822    1.1555    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    0.8724    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.9266    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613    2.5062   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.6904   -3.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0884   -0.8326   -1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  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  3  0
  9 12  1  0
 12 13  2  0
  2 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  3  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 13  6  1  0
 28 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  7 35  1  0
  8 36  1  0
 12 37  1  0
 13 38  1  0
 16 39  1  0
 18 40  1  0
 19 41  1  0
 28 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄F₃N₃O₃

Average Molecular Weight

389.334

Monoisotopic Molecular Weight

389.098725812

IUPAC Name

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

Traditional Name

N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-cyanophenoxy)-2-hydroxy-2-methylpropanamide

CAS Registry Number

Not Available

SMILES

CC(O)(COC1=CC=C(C=C1)C#N)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

InChI Identifier

InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)

InChI Key

JNGVJMBLXIUVRD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Anilide
Phenoxy compound
Benzonitrile
N-arylamide
Phenol ether
Alkyl aryl ether
Tertiary alcohol
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Carbonitrile
Nitrile
Alcohol
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Cyanide
Carbonyl group
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	2.82	ALOGPS
logP	3.27	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.95	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.05 m³·mol⁻¹	ChemAxon
Polarizability	36.07 Å³	ChemAxon
Number of Rings	2	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]+	182.717	30932474
DeepCCS	[M-H]-	180.359	30932474
DeepCCS	[M-2H]-	214.322	30932474
DeepCCS	[M+Na]+	189.798	30932474
AllCCS	[M+H]+	186.5	32859911
AllCCS	[M+H-H2O]+	183.9	32859911
AllCCS	[M+NH4]+	188.9	32859911
AllCCS	[M+Na]+	189.5	32859911
AllCCS	[M-H]-	185.1	32859911
AllCCS	[M+Na-2H]-	184.7	32859911
AllCCS	[M+HCOO]-	184.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,1TMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1	3061.7	Semi standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,1TMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1	2753.5	Standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,1TMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C)C(=O)NC1=CC=C(C#N)C(C(F)(F)F)=C1	3850.1	Standard polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,1TMS,isomer #2	CC(O)(COC1=CC=C(C#N)C=C1)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C	2842.5	Semi standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,1TMS,isomer #2	CC(O)(COC1=CC=C(C#N)C=C1)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C	2646.1	Standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,1TMS,isomer #2	CC(O)(COC1=CC=C(C#N)C=C1)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C	3779.7	Standard polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,2TMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C	2864.3	Semi standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,2TMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C	2725.7	Standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,2TMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C	3491.6	Standard polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,2TBDMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	3309.1	Semi standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,2TBDMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	3145.4	Standard non polar	33892256
(2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide,2TBDMS,isomer #1	CC(COC1=CC=C(C#N)C=C1)(O[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(C#N)C(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C	3567.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-01pc-4972000000-a174d6680a9bba590a07	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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 - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 10V, Positive-QTOF	splash10-0006-0019000000-01b76dd0f9a1efb4014b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 20V, Positive-QTOF	splash10-0ukc-0793000000-330ab9b2a4c9faecf04e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 40V, Positive-QTOF	splash10-0ik9-0922000000-332f0b48dd0cb1d7f6bc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 10V, Negative-QTOF	splash10-000i-0902000000-3bb7bf2809163b91bdd0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 20V, Negative-QTOF	splash10-000i-1902000000-b5083834a494b697db8c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide 40V, Negative-QTOF	splash10-000i-1900000000-79b436bcca79b6b2b152	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

9727611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11552833

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 (2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide (HMDB0242725)

MOL for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

3D MOL for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

3D SDF for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

3D-SDF for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

PDB for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

3D PDB for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

SMILES for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

INCHI for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

Structure for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

3D Structure for HMDB0242725 ((2R)-3-(4-Cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra