[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

C32H38ClF3N6O2 — CID 70966158

IUPAC[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
SMILESC[C@@H]1CN(C2CC(C(=O)N3CCC(c4cc(Cl)c(F)cc4[C@@H](C)n4cnnn4)CC3)C(c3ccc(F)cc3F)C2)[C@H](C)CO1
InChIInChI=1S/C32H38ClF3N6O2/c1-18-16-44-19(2)15-41(18)23-11-27(24-5-4-22(34)10-30(24)35)28(12-23)32(43)40-8-6-21(7-9-40)26-13-29(33)31(36)14-25(26)20(3)42-17-37-38-39-42/h4-5,10,13-14,17-21,23,27-28H,6-9,11-12,15-16H2,1-3H3/t18-,19-,20-,23?,27?,28?/m1/s1
InChIKeySMZLBKZANPJZDU-CUGBHQOBSA-N
MW631.14 g/mol
LogP5.73
Rot. Bonds6

About [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

[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 (PubChem CID 70966158) has the molecular formula C32H38ClF3N6O2 and a molecular weight of 631.14 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID70966158
Molecular FormulaC32H38ClF3N6O2
Molecular Weight631.14 g/mol
Exact Mass630.27
IUPAC Name[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
SMILESC[C@@H]1CN(C2CC(C(=O)N3CCC(c4cc(Cl)c(F)cc4[C@@H](C)n4cnnn4)CC3)C(c3ccc(F)cc3F)C2)[C@H](C)CO1
InChIInChI=1S/C32H38ClF3N6O2/c1-18-16-44-19(2)15-41(18)23-11-27(24-5-4-22(34)10-30(24)35)28(12-23)32(43)40-8-6-21(7-9-40)26-13-29(33)31(36)14-25(26)20(3)42-17-37-38-39-42/h4-5,10,13-14,17-21,23,27-28H,6-9,11-12,15-16H2,1-3H3/t18-,19-,20-,23?,27?,28?/m1/s1
InChIKeySMZLBKZANPJZDU-CUGBHQOBSA-N
XLogP5.73
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.14
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [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 with MolForge

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Related Compounds

(2-acetyl-5-chloro-4-fluorophenyl) trifluoromethanesulfonate;tert-butyl 4-(2-acetyl-5-chloro-4-fluorophenyl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-fluoro-2-[(1R)-1-(tetrazol-1-yl)ethyl]phenyl]piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-fluoro-2-[(1R)-1-(tetrazol-2-yl)ethyl]phenyl]piperidine-1-carboxylate;1-(4-chloro-5-fluoro-2-hydroxyphenyl)ethanone;3-chloro-4-fluorophenol;4-[5-chloro-4-fluoro-2-[(1R)-1-(tetrazol-1-yl)ethyl]phenyl]piperidine;[4-[5-chloro-4-fluoro-2-[(1R)-1-(tetrazol-1-yl)ethyl]phenyl]piperidin-1-yl]-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidin-3-yl]methanone;(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 158084796
N-[(1S)-1-[5-chloro-2-[1-[(4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 70896897
[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
(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
methyl 2-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propanoate
CID 69363870
1-[(1S,2S)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 124702124
N-[(1S)-1-[2-[1-[1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-fluorophenyl]ethyl]acetamide
CID 59120395
N-[(1S)-1-[2-[1-[(1R,4R)-2-(2,4-difluorophenyl)-4-(dimethylamino)cyclopentanecarbonyl]piperidin-4-yl]phenyl]ethyl]acetamide
CID 10278504
(1R,2R,4R)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid;(1R,2R,4S)-2-(2,4-difluorophenyl)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]cyclopentane-1-carboxylic acid
CID 158164018
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
[(3S,4R)-3-[4-[1-(3-chloro-4-fluorophenyl)-5-methylpyrazol-3-yl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 140609248

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@@H]1CN(C2CC(C(=O)N3CCC(c4cc(Cl)c(F)cc4[C@@H](C)n4cnnn4)CC3)C(c3ccc(F)cc3F)C2)[C@H](C)CO1.
What is the InChIKey of [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?
The InChIKey is SMZLBKZANPJZDU-CUGBHQOBSA-N. The full InChI is InChI=1S/C32H38ClF3N6O2/c1-18-16-44-19(2)15-41(18)23-11-27(24-5-4-22(34)10-30(24)35)28(12-23)32(43)40-8-6-21(7-9-40)26-13-29(33)31(36)14-25(26)20(3)42-17-37-38-39-42/h4-5,10,13-14,17-21,23,27-28H,6-9,11-12,15-16H2,1-3H3/t18-,19-,20-,23?,27?,28?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 631.14 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 70966158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).