(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide

C32H28ClF8N3O2 — CID 166907619

IUPAC(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1C[C@@H](C(F)(F)F)CN(C(=O)c2c(F)cccc2F)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C32H28ClF8N3O2/c33-24-13-12-21(15-23(24)32(39,40)41)43-29(45)22-14-18(31(36,37)38)16-44(30(46)27-25(34)6-3-7-26(27)35)28(22)17-8-10-20(11-9-17)42-19-4-1-2-5-19/h3,6-13,15,18-19,22,28,42H,1-2,4-5,14,16H2,(H,43,45)/t18-,22+,28?/m1/s1
InChIKeyVFGPFULFOSNAFK-GPDABROOSA-N
MW674.03 g/mol
LogP9.01
Rot. Bonds6

About (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide

(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 166907619) has the molecular formula C32H28ClF8N3O2 and a molecular weight of 674.03 g/mol. Its IUPAC name is (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID166907619
Molecular FormulaC32H28ClF8N3O2
Molecular Weight674.03 g/mol
Exact Mass673.17
IUPAC Name(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1C[C@@H](C(F)(F)F)CN(C(=O)c2c(F)cccc2F)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C32H28ClF8N3O2/c33-24-13-12-21(15-23(24)32(39,40)41)43-29(45)22-14-18(31(36,37)38)16-44(30(46)27-25(34)6-3-7-26(27)35)28(22)17-8-10-20(11-9-17)42-19-4-1-2-5-19/h3,6-13,15,18-19,22,28,42H,1-2,4-5,14,16H2,(H,43,45)/t18-,22+,28?/m1/s1
InChIKeyVFGPFULFOSNAFK-GPDABROOSA-N
XLogP9.01
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.03
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
CID 166907751
N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide
CID 162470698
(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
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
(2R,3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(3,4-dimethylphenyl)-5-methylpiperidine-3-carboxamide
CID 163746816
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099016
(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
2-chloroacetyl chloride;(2R,3S)-2-[4-[(2-chloroacetyl)-cyclopentylamino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-2-[4-[cyclopentyl-[2-(dimethylamino)acetyl]amino]phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;methane;N-methylmethanamine
CID 159407852
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
[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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide (CID 166907619) is (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1C[C@@H](C(F)(F)F)CN(C(=O)c2c(F)cccc2F)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is VFGPFULFOSNAFK-GPDABROOSA-N. The full InChI is InChI=1S/C32H28ClF8N3O2/c33-24-13-12-21(15-23(24)32(39,40)41)43-29(45)22-14-18(31(36,37)38)16-44(30(46)27-25(34)6-3-7-26(27)35)28(22)17-8-10-20(11-9-17)42-19-4-1-2-5-19/h3,6-13,15,18-19,22,28,42H,1-2,4-5,14,16H2,(H,43,45)/t18-,22+,28?/m1/s1.
What are the key properties of (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide?
(3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 674.03 g/mol, XLogP of 9.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-5-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 166907619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).