(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide

C34H38F3N3O2 — CID 70826704

IUPAC(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3C)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H38F3N3O2/c1-21-13-16-27(20-29(21)34(35,36)37)39-32(41)28-12-7-19-40(33(42)30-22(2)8-6-9-23(30)3)31(28)24-14-17-26(18-15-24)38-25-10-4-5-11-25/h6,8-9,13-18,20,25,28,31,38H,4-5,7,10-12,19H2,1-3H3,(H,39,41)/t28-,31?/m0/s1
InChIKeyYFRHCNOOYVMMRP-NPHAVVRNSA-N
MW577.69 g/mol
LogP8.22
Rot. Bonds6

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

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (PubChem CID 70826704) has the molecular formula C34H38F3N3O2 and a molecular weight of 577.69 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
PubChem CID70826704
Molecular FormulaC34H38F3N3O2
Molecular Weight577.69 g/mol
Exact Mass577.29
IUPAC Name(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3C)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F
InChIInChI=1S/C34H38F3N3O2/c1-21-13-16-27(20-29(21)34(35,36)37)39-32(41)28-12-7-19-40(33(42)30-22(2)8-6-9-23(30)3)31(28)24-14-17-26(18-15-24)38-25-10-4-5-11-25/h6,8-9,13-18,20,25,28,31,38H,4-5,7,10-12,19H2,1-3H3,(H,39,41)/t28-,31?/m0/s1
InChIKeyYFRHCNOOYVMMRP-NPHAVVRNSA-N
XLogP8.22
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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-(cyclohexylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 118087061
(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-[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
cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
CID 156738073
(2R)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(3-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 126604008
(2R,3S)-2-[4-(cyclopentylamino)-3-deuteriophenyl]-N-[4-[dideuterio(hydroxy)methyl]-3-hydroxyphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 138608993
(3S)-N-(3-chloro-4-methylphenyl)-2-[4-(cyclopentylamino)phenyl]-1-(2-methylbenzoyl)piperidine-3-carboxamide
CID 126669759
1-(2,6-dimethylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 75215965
(2R)-2-[4-(cyclopentylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide (CID 70826704) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3C)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F.
What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
The InChIKey is YFRHCNOOYVMMRP-NPHAVVRNSA-N. The full InChI is InChI=1S/C34H38F3N3O2/c1-21-13-16-27(20-29(21)34(35,36)37)39-32(41)28-12-7-19-40(33(42)30-22(2)8-6-9-23(30)3)31(28)24-14-17-26(18-15-24)38-25-10-4-5-11-25/h6,8-9,13-18,20,25,28,31,38H,4-5,7,10-12,19H2,1-3H3,(H,39,41)/t28-,31?/m0/s1.
What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide?
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 8.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 70826704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).