4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid

C66H68F8N6O9 — CID 161475848

IUPAC4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)O)C1c1ccc(NC2CCCC2)cc1.Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C33H33F4N3O4.C25H29FN2O3.C8H6F3NO2/c1-19-6-4-10-27(34)28(19)31(42)40-17-5-9-25(29(40)20-11-13-22(14-12-20)38-21-7-2-3-8-21)30(41)39-23-15-16-24(32(43)44)26(18-23)33(35,36)37;1-16-6-4-10-21(26)22(16)24(29)28-15-5-9-20(25(30)31)23(28)17-11-13-19(14-12-17)27-18-7-2-3-8-18;9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h4,6,10-16,18,21,25,29,38H,2-3,5,7-9,17H2,1H3,(H,39,41)(H,43,44);4,6,10-14,18,20,23,27H,2-3,5,7-9,15H2,1H3,(H,30,31);1-3H,12H2,(H,13,14)/t25-,29-;20-,23?;/m00./s1
InChIKeyWDRVKPNLYIXQGB-MSKPRYJDSA-N
MW1241.29 g/mol
LogP14.59
Rot. Bonds13

About 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid

4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid (PubChem CID 161475848) has the molecular formula C66H68F8N6O9 and a molecular weight of 1241.29 g/mol. Its IUPAC name is 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid
PubChem CID161475848
Molecular FormulaC66H68F8N6O9
Molecular Weight1241.29 g/mol
Exact Mass1240.49
IUPAC Name4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid
SMILESCc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)O)C1c1ccc(NC2CCCC2)cc1.Nc1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C33H33F4N3O4.C25H29FN2O3.C8H6F3NO2/c1-19-6-4-10-27(34)28(19)31(42)40-17-5-9-25(29(40)20-11-13-22(14-12-20)38-21-7-2-3-8-21)30(41)39-23-15-16-24(32(43)44)26(18-23)33(35,36)37;1-16-6-4-10-21(26)22(16)24(29)28-15-5-9-20(25(30)31)23(28)17-11-13-19(14-12-17)27-18-7-2-3-8-18;9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h4,6,10-16,18,21,25,29,38H,2-3,5,7-9,17H2,1H3,(H,39,41)(H,43,44);4,6,10-14,18,20,23,27H,2-3,5,7-9,15H2,1H3,(H,30,31);1-3H,12H2,(H,13,14)/t25-,29-;20-,23?;/m00./s1
InChIKeyWDRVKPNLYIXQGB-MSKPRYJDSA-N
XLogP14.59
TPSA231.70 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001241.29
LogP ≤ 514.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid with MolForge

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Related Compounds

(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138609002
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 121381991
tris((2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide);(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide;(2R,3S)-2-(4-cyclopentyloxyphenyl)-N-(3,4-dimethylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 157080144
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (5S)-5-amino-6-methyl-4-oxoheptanoate
CID 157177457
cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
CID 156738073
(2R,3S)-2-[4-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 118087061

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid?
The IUPAC name of 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid (CID 161475848) is 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid is Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)O)C1c1ccc(NC2CCCC2)cc1.Nc1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid?
The InChIKey is WDRVKPNLYIXQGB-MSKPRYJDSA-N. The full InChI is InChI=1S/C33H33F4N3O4.C25H29FN2O3.C8H6F3NO2/c1-19-6-4-10-27(34)28(19)31(42)40-17-5-9-25(29(40)20-11-13-22(14-12-20)38-21-7-2-3-8-21)30(41)39-23-15-16-24(32(43)44)26(18-23)33(35,36)37;1-16-6-4-10-21(26)22(16)24(29)28-15-5-9-20(25(30)31)23(28)17-11-13-19(14-12-17)27-18-7-2-3-8-18;9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h4,6,10-16,18,21,25,29,38H,2-3,5,7-9,17H2,1H3,(H,39,41)(H,43,44);4,6,10-14,18,20,23,27H,2-3,5,7-9,15H2,1H3,(H,30,31);1-3H,12H2,(H,13,14)/t25-,29-;20-,23?;/m00./s1.
What are the key properties of 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid?
4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid has a molecular weight of 1241.29 g/mol, XLogP of 14.59, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(trifluoromethyl)benzoic acid;4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 161475848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).