(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide

C36H37F4N3O2 — CID 72544287

IUPAC(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide
SMILESCC1=CCc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4c(C)cccc4F)[C@H]3c3ccc(NC4CCC[C@@H]4C(F)(F)F)cc3)cc21
InChIInChI=1S/C36H37F4N3O2/c1-21-11-12-23-13-18-26(20-28(21)23)42-34(44)27-7-5-19-43(35(45)32-22(2)6-3-9-30(32)37)33(27)24-14-16-25(17-15-24)41-31-10-4-8-29(31)36(38,39)40/h3,6,9,11,13-18,20,27,29,31,33,41H,4-5,7-8,10,12,19H2,1-2H3,(H,42,44)/t27-,29-,31?,33-/m0/s1
InChIKeyVQDVHDBJJCEVSV-LVFNBEEYSA-N
MW619.70 g/mol
LogP8.47
Rot. Bonds6

About (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide

(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide (PubChem CID 72544287) has the molecular formula C36H37F4N3O2 and a molecular weight of 619.70 g/mol. Its IUPAC name is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide
PubChem CID72544287
Molecular FormulaC36H37F4N3O2
Molecular Weight619.70 g/mol
Exact Mass619.28
IUPAC Name(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide
SMILESCC1=CCc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4c(C)cccc4F)[C@H]3c3ccc(NC4CCC[C@@H]4C(F)(F)F)cc3)cc21
InChIInChI=1S/C36H37F4N3O2/c1-21-11-12-23-13-18-26(20-28(21)23)42-34(44)27-7-5-19-43(35(45)32-22(2)6-3-9-30(32)37)33(27)24-14-16-25(17-15-24)41-31-10-4-8-29(31)36(38,39)40/h3,6,9,11,13-18,20,27,29,31,33,41H,4-5,7-8,10,12,19H2,1-2H3,(H,42,44)/t27-,29-,31?,33-/m0/s1
InChIKeyVQDVHDBJJCEVSV-LVFNBEEYSA-N
XLogP8.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 58.47
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
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 129074380
(3S)-N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methyloxolan-3-yl)amino]phenyl]piperidine-3-carboxamide
CID 147532780
N-(3-tert-butylphenyl)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(3-hydroxycyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 70880770
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(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,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)-2-[4-(cyclohexylamino)phenyl]-N-(4-ethyl-3-pyrrolidin-1-ylphenyl)-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 121381991
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide?
The IUPAC name of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide (CID 72544287) is (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide?
The canonical SMILES for (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide is CC1=CCc2ccc(NC(=O)[C@H]3CCCN(C(=O)c4c(C)cccc4F)[C@H]3c3ccc(NC4CCC[C@@H]4C(F)(F)F)cc3)cc21.
What is the InChIKey of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide?
The InChIKey is VQDVHDBJJCEVSV-LVFNBEEYSA-N. The full InChI is InChI=1S/C36H37F4N3O2/c1-21-11-12-23-13-18-26(20-28(21)23)42-34(44)27-7-5-19-43(35(45)32-22(2)6-3-9-30(32)37)33(27)24-14-16-25(17-15-24)41-31-10-4-8-29(31)36(38,39)40/h3,6,9,11,13-18,20,27,29,31,33,41H,4-5,7-8,10,12,19H2,1-2H3,(H,42,44)/t27-,29-,31?,33-/m0/s1.
What are the key properties of (2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide?
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide has a molecular weight of 619.70 g/mol, XLogP of 8.47, 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)-N-(3-methyl-1H-inden-5-yl)-2-[4-[[(2S)-2-(trifluoromethyl)cyclopentyl]amino]phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 72544287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).