(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide

C33H38FN3O2 — CID 70826850

IUPAC(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CC[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C33H38FN3O2/c1-21-9-14-26(15-10-21)36-32(38)28-7-5-19-37(33(39)30-23(3)6-4-8-29(30)34)31(28)24-12-17-25(18-13-24)35-27-16-11-22(2)20-27/h4,6,8-10,12-15,17-18,22,27-28,31,35H,5,7,11,16,19-20H2,1-3H3,(H,36,38)/t22-,27?,28+,31+/m1/s1
InChIKeyUDOJKCITXUWTOY-QRCDQXSPSA-N
MW527.68 g/mol
LogP7.28
Rot. Bonds6

About (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide

(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide (PubChem CID 70826850) has the molecular formula C33H38FN3O2 and a molecular weight of 527.68 g/mol. Its IUPAC name is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide
PubChem CID70826850
Molecular FormulaC33H38FN3O2
Molecular Weight527.68 g/mol
Exact Mass527.29
IUPAC Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide
SMILESCc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CC[C@@H](C)C3)cc2)cc1
InChIInChI=1S/C33H38FN3O2/c1-21-9-14-26(15-10-21)36-32(38)28-7-5-19-37(33(39)30-23(3)6-4-8-29(30)34)31(28)24-12-17-25(18-13-24)35-27-16-11-22(2)20-27/h4,6,8-10,12-15,17-18,22,27-28,31,35H,5,7,11,16,19-20H2,1-3H3,(H,36,38)/t22-,27?,28+,31+/m1/s1
InChIKeyUDOJKCITXUWTOY-QRCDQXSPSA-N
XLogP7.28
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.68
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(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)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]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 130231869
[2-[4-(cyclopentylamino)phenyl]-3-methylpiperidin-1-yl]-(2-fluoro-6-methylphenyl)methanone
CID 177369510
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
(2R)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 121381991
(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
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)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 129074380

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
The IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide (CID 70826850) is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide is Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC3CC[C@@H](C)C3)cc2)cc1.
What is the InChIKey of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
The InChIKey is UDOJKCITXUWTOY-QRCDQXSPSA-N. The full InChI is InChI=1S/C33H38FN3O2/c1-21-9-14-26(15-10-21)36-32(38)28-7-5-19-37(33(39)30-23(3)6-4-8-29(30)34)31(28)24-12-17-25(18-13-24)35-27-16-11-22(2)20-27/h4,6,8-10,12-15,17-18,22,27-28,31,35H,5,7,11,16,19-20H2,1-3H3,(H,36,38)/t22-,27?,28+,31+/m1/s1.
What are the key properties of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide?
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide has a molecular weight of 527.68 g/mol, XLogP of 7.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[[(3R)-3-methylcyclopentyl]amino]phenyl]-N-(4-methylphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 70826850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).