[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone

C34H41ClF3N5O — CID 70966096

IUPAC[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone
SMILESCc1cc(C(C)(C)c2ncnn2C)c(C2CCN(C(=O)C3CC(N4CC[C@H](F)C4)CC3c3ccc(F)cc3F)CC2)cc1Cl
InChIInChI=1S/C34H41ClF3N5O/c1-20-13-29(34(2,3)33-39-19-40-41(33)4)26(17-30(20)35)21-7-10-42(11-8-21)32(44)28-16-24(43-12-9-23(37)18-43)15-27(28)25-6-5-22(36)14-31(25)38/h5-6,13-14,17,19,21,23-24,27-28H,7-12,15-16,18H2,1-4H3/t23-,24?,27?,28?/m0/s1
InChIKeyWAUXJGYDNAYKPF-SGBMIVIYSA-N
MW628.18 g/mol
LogP6.69
Rot. Bonds6

About [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone

[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone (PubChem CID 70966096) has the molecular formula C34H41ClF3N5O and a molecular weight of 628.18 g/mol. Its IUPAC name is [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone.

Molecular Properties

Compound Name[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone
PubChem CID70966096
Molecular FormulaC34H41ClF3N5O
Molecular Weight628.18 g/mol
Exact Mass627.30
IUPAC Name[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone
SMILESCc1cc(C(C)(C)c2ncnn2C)c(C2CCN(C(=O)C3CC(N4CC[C@H](F)C4)CC3c3ccc(F)cc3F)CC2)cc1Cl
InChIInChI=1S/C34H41ClF3N5O/c1-20-13-29(34(2,3)33-39-19-40-41(33)4)26(17-30(20)35)21-7-10-42(11-8-21)32(44)28-16-24(43-12-9-23(37)18-43)15-27(28)25-6-5-22(36)14-31(25)38/h5-6,13-14,17,19,21,23-24,27-28H,7-12,15-16,18H2,1-4H3/t23-,24?,27?,28?/m0/s1
InChIKeyWAUXJGYDNAYKPF-SGBMIVIYSA-N
XLogP6.69
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.18
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone with MolForge

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Related Compounds

N-[1-[2-[1-[(3R,4R)-1-tert-butyl-3-(2,4-difluorophenyl)piperidine-4-carbonyl]piperidin-4-yl]-4-chloro-5-methylphenyl]propyl]acetamide
CID 69245251
[4-[5-chloro-4-fluoro-2-[(1R)-1-(tetrazol-1-yl)ethyl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(2R,5R)-2,5-dimethylmorpholin-4-yl]cyclopentyl]methanone
CID 70966158
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[2-(4-chloro-3-methylphenyl)-5-methylpyrazol-3-yl]piperidin-1-yl]methanone
CID 70685575
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
[4-[2-(4-chloro-3-methylphenyl)-5-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-[(1R,2R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentyl]methanone
CID 70692197
[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
CID 69050489
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
[4-[2-(aminomethyl)-4,5-dimethylphenyl]piperidin-1-yl]-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]methanone
CID 142992963
(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
CID 10188200
N-[(1S)-1-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]ethyl]pyrimidine-5-carboxamide
CID 10304348
1-(azetidin-1-yl)-2-[5-chloro-2-[1-[(1R,2R)-2-(2,4-difluorophenyl)-4-(3,3-dimethylbutyl)cyclohexanecarbonyl]piperidin-4-yl]phenyl]-2-methylpropan-1-one
CID 171633260
N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 70896897

Frequently Asked Questions

What is the IUPAC name of [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone?
The IUPAC name of [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone (CID 70966096) is [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone.
What is the SMILES notation for [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone?
The canonical SMILES for [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone is Cc1cc(C(C)(C)c2ncnn2C)c(C2CCN(C(=O)C3CC(N4CC[C@H](F)C4)CC3c3ccc(F)cc3F)CC2)cc1Cl.
What is the InChIKey of [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone?
The InChIKey is WAUXJGYDNAYKPF-SGBMIVIYSA-N. The full InChI is InChI=1S/C34H41ClF3N5O/c1-20-13-29(34(2,3)33-39-19-40-41(33)4)26(17-30(20)35)21-7-10-42(11-8-21)32(44)28-16-24(43-12-9-23(37)18-43)15-27(28)25-6-5-22(36)14-31(25)38/h5-6,13-14,17,19,21,23-24,27-28H,7-12,15-16,18H2,1-4H3/t23-,24?,27?,28?/m0/s1.
What are the key properties of [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone?
[4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone has a molecular weight of 628.18 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-chloro-4-methyl-2-[2-(2-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]piperidin-1-yl]-[2-(2,4-difluorophenyl)-4-[(3S)-3-fluoropyrrolidin-1-yl]cyclopentyl]methanone is sourced from PubChem (CID 70966096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).