1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one

C26H30ClNO2 — CID 147635890

IUPAC1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one
SMILESC[C@@H](CC1CC[C@H](c2ccc(C(=O)N3CCCC(=O)C3)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C26H30ClNO2/c1-18(22-4-2-5-24(27)16-22)14-19-7-8-23(15-19)20-9-11-21(12-10-20)26(30)28-13-3-6-25(29)17-28/h2,4-5,9-12,16,18-19,23H,3,6-8,13-15,17H2,1H3/t18-,19?,23-/m0/s1
InChIKeyGGQBREHXJQJBNW-SGCMCVRUSA-N
MW423.98 g/mol
LogP6.22
Rot. Bonds5

About 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one

1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one (PubChem CID 147635890) has the molecular formula C26H30ClNO2 and a molecular weight of 423.98 g/mol. Its IUPAC name is 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one.

Molecular Properties

Compound Name1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one
PubChem CID147635890
Molecular FormulaC26H30ClNO2
Molecular Weight423.98 g/mol
Exact Mass423.20
IUPAC Name1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one
SMILESC[C@@H](CC1CC[C@H](c2ccc(C(=O)N3CCCC(=O)C3)cc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C26H30ClNO2/c1-18(22-4-2-5-24(27)16-22)14-19-7-8-23(15-19)20-9-11-21(12-10-20)26(30)28-13-3-6-25(29)17-28/h2,4-5,9-12,16,18-19,23H,3,6-8,13-15,17H2,1H3/t18-,19?,23-/m0/s1
InChIKeyGGQBREHXJQJBNW-SGCMCVRUSA-N
XLogP6.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.98
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[(1S)-3-[(2S)-2-(4-fluoro-3-methoxyphenyl)propyl]cyclopentyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 159592094
5-[4-[(1R,3R)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]phenyl]-4-oxopentane-1-sulfonamide
CID 161066951
4-[3-[1-(3-chlorophenyl)ethylamino]cyclopentyl]-N-[(E)-2-(hydrazinesulfonyl)ethenyl]benzamide
CID 90750407
[4-[3-[(2S)-2-(3-methoxyphenyl)propyl]cyclopentyl]phenyl]methanol
CID 153141221
4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
CID 90261013
1-(4-propylbenzoyl)piperidin-3-one
CID 115277047
[4-[(1S)-3-ethylcyclopentyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 70824841
3-[(2S)-2-(3-chlorophenyl)propyl]-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carbothioic S-acid
CID 87806263
N-[1-(3-chlorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103394
1-(4-hydroxy-3-methylbenzoyl)piperidin-3-one
CID 107676237
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
N-[[4-(azepane-1-carbonyl)phenyl]methyl]-3-chlorobenzenesulfonamide
CID 2213121

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one?
The IUPAC name of 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one (CID 147635890) is 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one.
What is the SMILES notation for 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one?
The canonical SMILES for 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one is C[C@@H](CC1CC[C@H](c2ccc(C(=O)N3CCCC(=O)C3)cc2)C1)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one?
The InChIKey is GGQBREHXJQJBNW-SGCMCVRUSA-N. The full InChI is InChI=1S/C26H30ClNO2/c1-18(22-4-2-5-24(27)16-22)14-19-7-8-23(15-19)20-9-11-21(12-10-20)26(30)28-13-3-6-25(29)17-28/h2,4-5,9-12,16,18-19,23H,3,6-8,13-15,17H2,1H3/t18-,19?,23-/m0/s1.
What are the key properties of 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one?
1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one has a molecular weight of 423.98 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S)-3-[(2S)-2-(3-chlorophenyl)propyl]cyclopentyl]benzoyl]piperidin-3-one is sourced from PubChem (CID 147635890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).