N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide

C31H42ClN3O3 — CID 59332988

IUPACN-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
SMILESCN[C@H]1CC[C@@H](C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3-c3cccc(C)c3)C2)C1
InChIInChI=1S/C31H42ClN3O3/c1-21-8-4-9-23(18-21)29-27(11-5-12-28(29)32)31(38,15-7-16-34-22(2)36)25-10-6-17-35(20-25)30(37)24-13-14-26(19-24)33-3/h4-5,8-9,11-12,18,24-26,33,38H,6-7,10,13-17,19-20H2,1-3H3,(H,34,36)/t24-,25-,26+,31+/m1/s1
InChIKeyNKRBCLRWKCHXNM-PCEYSVKOSA-N
MW540.15 g/mol
LogP5.05
Rot. Bonds9

About N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide

N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide (PubChem CID 59332988) has the molecular formula C31H42ClN3O3 and a molecular weight of 540.15 g/mol. Its IUPAC name is N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide.

Molecular Properties

Compound NameN-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
PubChem CID59332988
Molecular FormulaC31H42ClN3O3
Molecular Weight540.15 g/mol
Exact Mass539.29
IUPAC NameN-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide
SMILESCN[C@H]1CC[C@@H](C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3-c3cccc(C)c3)C2)C1
InChIInChI=1S/C31H42ClN3O3/c1-21-8-4-9-23(18-21)29-27(11-5-12-28(29)32)31(38,15-7-16-34-22(2)36)25-10-6-17-35(20-25)30(37)24-13-14-26(19-24)33-3/h4-5,8-9,11-12,18,24-26,33,38H,6-7,10,13-17,19-20H2,1-3H3,(H,34,36)/t24-,25-,26+,31+/m1/s1
InChIKeyNKRBCLRWKCHXNM-PCEYSVKOSA-N
XLogP5.05
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.15
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
CID 74422699
[(3R)-3-[(1S)-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[(1R,3S)-3-(methylamino)cyclopentyl]methanone
CID 59333007
(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
CID 68515441
[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl] N-methylcarbamate
CID 91425574
[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68797786
methyl N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-[(3R)-1-(2,5-diamino-4-oxopent-2-enoyl)piperidin-3-yl]-4-hydroxybutyl]carbamate
CID 154434986
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68515234
N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 68991412
methyl N-[(4S)-4-[1-[(1R,3R)-3-aminocyclopentanecarbonyl]piperidin-3-yl]-4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxybutyl]carbamate
CID 25056936
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
CID 70284335
methyl N-[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamate
CID 59620432

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide?
The IUPAC name of N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide (CID 59332988) is N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide.
What is the SMILES notation for N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide?
The canonical SMILES for N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide is CN[C@H]1CC[C@@H](C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(C)=O)c3cccc(Cl)c3-c3cccc(C)c3)C2)C1.
What is the InChIKey of N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide?
The InChIKey is NKRBCLRWKCHXNM-PCEYSVKOSA-N. The full InChI is InChI=1S/C31H42ClN3O3/c1-21-8-4-9-23(18-21)29-27(11-5-12-28(29)32)31(38,15-7-16-34-22(2)36)25-10-6-17-35(20-25)30(37)24-13-14-26(19-24)33-3/h4-5,8-9,11-12,18,24-26,33,38H,6-7,10,13-17,19-20H2,1-3H3,(H,34,36)/t24-,25-,26+,31+/m1/s1.
What are the key properties of N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide?
N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide has a molecular weight of 540.15 g/mol, XLogP of 5.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[3-chloro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[(1R,3S)-3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]acetamide is sourced from PubChem (CID 59332988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).