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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:33:06 UTC

Update Date

2021-09-26 23:00:46 UTC

HMDB ID

HMDB0249722

Secondary Accession Numbers

None

Metabolite Identification

Common Name

n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide

Description

n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide, also known as N-{1-[(4-chlorophenyl)carbamoyl]ethoxy}-3,5-bis(trifluoromethyl)benzene-1-carboximidate, 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 n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(2-(4-chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)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

  Mrv1652309112108332D          

 30 31  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 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

HMDB0249722
     RDKit          3D
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.8636   -1.1848    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.2235   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    0.5150   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.1393   -0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.8796   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    3.1036   -0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.1108   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.2842   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.0327   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -2.5294   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.0104   -1.3220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -2.9516   -0.2258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -3.0069    0.9783 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -0.4319    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.9647    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    1.5979    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    2.0307   -0.6282 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801    2.6980    1.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848    0.7066    1.1675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.6851   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.3343   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.8459   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.2019    0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -0.1876    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -1.4613    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -1.4668    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -0.3737    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4232   -0.4591    0.2505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    0.8980    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.9252    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.5867    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.1107    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -1.8458    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    0.9578    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    2.2946   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.7714   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -1.0017    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    2.7804   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.6445    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.3556    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -2.4655    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    1.7542    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.9188    0.4606 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 20  7  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  8 36  1  0
 14 37  1  0
 20 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
 30 43  1  0
M  END

  Mrv1652309112108332D          

 30 31  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -4.4270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138   -2.9980    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -1.2375    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 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>
HMDB0249722

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(ONC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)

> <INCHI_KEY>
DSMXVSGJIDFLKP-UHFFFAOYSA-N

> <FORMULA>
C18H13ClF6N2O3

> <MOLECULAR_WEIGHT>
454.75

> <EXACT_MASS>
454.051889

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.676892519492675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[3,5-bis(trifluoromethyl)phenyl]formamido}oxy)-N-(4-chlorophenyl)propanamide

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
5.039456193666666

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.181419735274254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.71406259086901

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6854982688369065

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
96.99130000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3,5-bis(trifluoromethyl)phenyl]formamido}oxy)-N-(4-chlorophenyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249722
     RDKit          3D
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.8636   -1.1848    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.2235   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    0.5150   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.1393   -0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.8796   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    3.1036   -0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.1108   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.2842   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.0327   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -2.5294   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.0104   -1.3220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -2.9516   -0.2258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -3.0069    0.9783 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -0.4319    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.9647    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    1.5979    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    2.0307   -0.6282 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801    2.6980    1.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848    0.7066    1.1675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.6851   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.3343   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.8459   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.2019    0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -0.1876    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -1.4613    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -1.4668    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -0.3737    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4232   -0.4591    0.2505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    0.8980    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.9252    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.5867    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.1107    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -1.8458    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    0.9578    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    2.2946   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.7714   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -1.0017    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    2.7804   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.6445    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.3556    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -2.4655    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    1.7542    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.9188    0.4606 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 20  7  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  8 36  1  0
 14 37  1  0
 20 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
 30 43  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       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   12 Cl   UNK     0      -8.002  -9.240   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.667  -6.160   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0      10.669  -7.700   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       8.566  -8.264   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      10.106  -5.596   0.000  0.00  0.00           F+0
HETATM   27  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0       6.668  -0.770   0.000  0.00  0.00           F+0
HETATM   29  F   UNK     0       8.208  -2.310   0.000  0.00  0.00           F+0
HETATM   30  F   UNK     0       5.128  -2.310   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9                                                            
CONECT   13    2   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   17                                                       
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   19   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

COMPND    HMDB0249722
HETATM    1  C1  UNL     1       0.864  -1.185   0.452  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.117   0.223  -0.091  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.224   0.515  -1.085  1.00  0.00           O  
HETATM    4  N1  UNL     1      -0.770   1.139  -0.824  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.945   1.880  -0.515  1.00  0.00           C  
HETATM    6  O2  UNL     1      -2.078   3.104  -0.357  1.00  0.00           O  
HETATM    7  C4  UNL     1      -3.216   1.111  -0.340  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.170  -0.284  -0.398  1.00  0.00           C  
HETATM    9  C6  UNL     1      -4.307  -1.033  -0.173  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.297  -2.529  -0.208  1.00  0.00           C  
HETATM   11  F1  UNL     1      -4.953  -3.010  -1.322  1.00  0.00           F  
HETATM   12  F2  UNL     1      -2.967  -2.952  -0.226  1.00  0.00           F  
HETATM   13  F3  UNL     1      -4.822  -3.007   0.978  1.00  0.00           F  
HETATM   14  C8  UNL     1      -5.506  -0.432   0.108  1.00  0.00           C  
HETATM   15  C9  UNL     1      -5.559   0.965   0.168  1.00  0.00           C  
HETATM   16  C10 UNL     1      -6.847   1.598   0.483  1.00  0.00           C  
HETATM   17  F4  UNL     1      -7.502   2.031  -0.628  1.00  0.00           F  
HETATM   18  F5  UNL     1      -6.580   2.698   1.297  1.00  0.00           F  
HETATM   19  F6  UNL     1      -7.685   0.707   1.168  1.00  0.00           F  
HETATM   20  C11 UNL     1      -4.422   1.685  -0.056  1.00  0.00           C  
HETATM   21  C12 UNL     1       2.539   0.334  -0.447  1.00  0.00           C  
HETATM   22  O3  UNL     1       2.955   0.846  -1.480  1.00  0.00           O  
HETATM   23  N2  UNL     1       3.492  -0.202   0.503  1.00  0.00           N  
HETATM   24  C13 UNL     1       4.882  -0.188   0.375  1.00  0.00           C  
HETATM   25  C14 UNL     1       5.489  -1.461   0.308  1.00  0.00           C  
HETATM   26  C15 UNL     1       6.867  -1.467   0.276  1.00  0.00           C  
HETATM   27  C16 UNL     1       7.651  -0.374   0.305  1.00  0.00           C  
HETATM   28 CL1  UNL     1       9.423  -0.459   0.250  1.00  0.00          CL  
HETATM   29  C17 UNL     1       7.048   0.898   0.368  1.00  0.00           C  
HETATM   30  C18 UNL     1       5.647   0.925   0.404  1.00  0.00           C  
HETATM   31  H1  UNL     1      -0.069  -1.587   0.063  1.00  0.00           H  
HETATM   32  H2  UNL     1       0.853  -1.111   1.578  1.00  0.00           H  
HETATM   33  H3  UNL     1       1.709  -1.846   0.185  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.913   0.958   0.756  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.058   2.295  -0.759  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.226  -0.771  -0.602  1.00  0.00           H  
HETATM   37  H7  UNL     1      -6.427  -1.002   0.291  1.00  0.00           H  
HETATM   38  H8  UNL     1      -4.439   2.780  -0.016  1.00  0.00           H  
HETATM   39  H9  UNL     1       3.071  -0.644   1.370  1.00  0.00           H  
HETATM   40  H10 UNL     1       4.884  -2.356   0.265  1.00  0.00           H  
HETATM   41  H11 UNL     1       7.349  -2.466   0.214  1.00  0.00           H  
HETATM   42  H12 UNL     1       7.669   1.754   0.401  1.00  0.00           H  
HETATM   43  H13 UNL     1       5.201   1.919   0.461  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   21   34
CONECT    3    4
CONECT    4    5   35
CONECT    5    6    6    7
CONECT    7    8    8   20
CONECT    8    9   36
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   14   15   37
CONECT   15   16   20   20
CONECT   16   17   18   19
CONECT   20   38
CONECT   21   22   22   23
CONECT   23   24   39
CONECT   24   25   25   30
CONECT   25   26   40
CONECT   26   27   27   41
CONECT   27   28   29
CONECT   29   30   30   42
CONECT   30   43
END

HMDB0249722
     RDKit          3D
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide
 43 44  0  0  0  0  0  0  0  0999 V2000
    0.8636   -1.1848    0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.2235   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    0.5150   -1.0847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702    1.1393   -0.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9453    1.8796   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0783    3.1036   -0.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    1.1108   -0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700   -0.2842   -0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066   -1.0327   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965   -2.5294   -0.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -3.0104   -1.3220 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667   -2.9516   -0.2258 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8215   -3.0069    0.9783 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -0.4319    0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595    0.9647    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8472    1.5979    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5015    2.0307   -0.6282 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801    2.6980    1.2968 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6848    0.7066    1.1675 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4221    1.6851   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.3343   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545    0.8459   -1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4917   -0.2019    0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -0.1876    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -1.4613    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   -1.4668    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -0.3737    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4232   -0.4591    0.2505 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0484    0.8980    0.3677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6468    0.9252    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0687   -1.5867    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8527   -1.1107    1.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094   -1.8458    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129    0.9578    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    2.2946   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2263   -0.7714   -0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4274   -1.0017    0.2913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    2.7804   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.6445    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839   -2.3556    0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3492   -2.4655    0.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686    1.7542    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010    1.9188    0.4606 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  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  9 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  2  0
  2 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 20  7  1  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  8 36  1  0
 14 37  1  0
 20 38  1  0
 23 39  1  0
 25 40  1  0
 26 41  1  0
 29 42  1  0
 30 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-{1-[(4-chlorophenyl)carbamoyl]ethoxy}-3,5-bis(trifluoromethyl)benzene-1-carboximidate	HMDB

Chemical Formula

C₁₈H₁₃ClF₆N₂O₃

Average Molecular Weight

454.75

Monoisotopic Molecular Weight

454.051889

IUPAC Name

2-({[3,5-bis(trifluoromethyl)phenyl]formamido}oxy)-N-(4-chlorophenyl)propanamide

Traditional Name

2-({[3,5-bis(trifluoromethyl)phenyl]formamido}oxy)-N-(4-chlorophenyl)propanamide

CAS Registry Number

Not Available

SMILES

CC(ONC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)NC1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C18H13ClF6N2O3/c1-9(15(28)26-14-4-2-13(19)3-5-14)30-27-16(29)10-6-11(17(20,21)22)8-12(7-10)18(23,24)25/h2-9H,1H3,(H,26,28)(H,27,29)

InChI Key

DSMXVSGJIDFLKP-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
Benzoic acid or derivatives
Anilide
Benzoyl
N-arylamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organopnictogen compound
Organochloride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Alkyl halide
Carbonyl group
Alkyl fluoride
Organic nitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.28	ALOGPS
logP	5.04	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	67.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	96.99 m³·mol⁻¹	ChemAxon
Polarizability	36.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	198.746	30932474
DeepCCS	[M-H]-	196.351	30932474
DeepCCS	[M-2H]-	229.324	30932474
DeepCCS	[M+Na]+	204.659	30932474
AllCCS	[M+H]+	195.1	32859911
AllCCS	[M+H-H2O]+	192.7	32859911
AllCCS	[M+NH4]+	197.2	32859911
AllCCS	[M+Na]+	197.8	32859911
AllCCS	[M-H]-	186.4	32859911
AllCCS	[M+Na-2H]-	185.9	32859911
AllCCS	[M+HCOO]-	185.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide	CC(ONC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)NC1=CC=C(Cl)C=C1	3423.9	Standard polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide	CC(ONC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)NC1=CC=C(Cl)C=C1	2711.5	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide	CC(ONC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)NC1=CC=C(Cl)C=C1	2498.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C)C(=O)NC1=CC=C(Cl)C=C1	2493.9	Semi standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C)C(=O)NC1=CC=C(Cl)C=C1	2519.1	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C)C(=O)NC1=CC=C(Cl)C=C1	2798.8	Standard polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TMS,isomer #2	CC(ONC(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C	2389.8	Semi standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TMS,isomer #2	CC(ONC(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C	2472.3	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TMS,isomer #2	CC(ONC(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C	2722.5	Standard polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,2TMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C	2399.4	Semi standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,2TMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C	2524.8	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,2TMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C	2613.8	Standard polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TBDMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C(Cl)C=C1	2717.3	Semi standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TBDMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C(Cl)C=C1	2710.8	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TBDMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C)C(=O)NC1=CC=C(Cl)C=C1	2878.0	Standard polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TBDMS,isomer #2	CC(ONC(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2579.2	Semi standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TBDMS,isomer #2	CC(ONC(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2672.2	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,1TBDMS,isomer #2	CC(ONC(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2803.4	Standard polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,2TBDMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2789.2	Semi standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,2TBDMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2885.7	Standard non polar	33892256
n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide,2TBDMS,isomer #1	CC(ON(C(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1)[Si](C)(C)C(C)(C)C)C(=O)N(C1=CC=C(Cl)C=C1)[Si](C)(C)C(C)(C)C	2806.5	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-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0391100000-e357bb909d6d6103d022	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide 10V, Positive-QTOF	splash10-0pb9-0304900000-e760b3896fd6cb0082f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide 20V, Positive-QTOF	splash10-0ufr-1759300000-c011041f2a117eb097b8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide 40V, Positive-QTOF	splash10-002f-3790000000-ece8a6a005e2dab934dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide 10V, Negative-QTOF	splash10-0udi-0000900000-339a72d311d8aaee06a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide 20V, Negative-QTOF	splash10-0fb9-4940500000-403fa682e50e6862ad44	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide 40V, Negative-QTOF	splash10-004i-2900000000-999a584feab240a2ca20	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

2008087

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2726015

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-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide (HMDB0249722)

MOL for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

3D MOL for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

3D SDF for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

3D-SDF for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

PDB for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

3D PDB for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

SMILES for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

INCHI for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

Structure for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

3D Structure for HMDB0249722 (n-(2-(4-Chloroanilino)-1-methyl-2-oxoethoxy)-3,5-bis(trifluoromethyl)benzamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra