[(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

C31H41ClFN3O4 — CID 91425574

IUPAC[(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
SMILESCNC(=O)OCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)cc(F)c1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](NC)C2)C1
InChIInChI=1S/C31H41ClFN3O4/c1-20-15-22(17-24(33)16-20)28-26(8-4-9-27(28)32)31(39,12-6-14-40-30(38)35-3)23-7-5-13-36(19-23)29(37)21-10-11-25(18-21)34-2/h4,8-9,15-17,21,23,25,34,39H,5-7,10-14,18-19H2,1-3H3,(H,35,38)/t21-,23-,25+,31+/m1/s1
InChIKeyPZGVHHSGHTVOMT-IYAANYETSA-N
MW574.14 g/mol
LogP5.41
Rot. Bonds9

About [(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

[(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 (PubChem CID 91425574) has the molecular formula C31H41ClFN3O4 and a molecular weight of 574.14 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID91425574
Molecular FormulaC31H41ClFN3O4
Molecular Weight574.14 g/mol
Exact Mass573.28
IUPAC Name[(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
SMILESCNC(=O)OCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)cc(F)c1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](NC)C2)C1
InChIInChI=1S/C31H41ClFN3O4/c1-20-15-22(17-24(33)16-20)28-26(8-4-9-27(28)32)31(39,12-6-14-40-30(38)35-3)23-7-5-13-36(19-23)29(37)21-10-11-25(18-21)34-2/h4,8-9,15-17,21,23,25,34,39H,5-7,10-14,18-19H2,1-3H3,(H,35,38)/t21-,23-,25+,31+/m1/s1
InChIKeyPZGVHHSGHTVOMT-IYAANYETSA-N
XLogP5.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.14
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
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
methyl N-[4-[3-chloro-2-[(3-methylphenyl)methyl]phenyl]-4-hydroxy-4-[1-[3-(methylamino)cyclopentanecarbonyl]piperidin-3-yl]butyl]carbamate
CID 74422699
[(4S)-4-[3-chloro-2-(3-fluoro-5-methylphenyl)phenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516331
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
CID 25192914
[(1S,3R,4S)-3-amino-4-hydroxycyclopentyl]-[(3R)-3-[(1S)-1-[3-chloro-2-(3-chlorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 56659182
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[3-chloro-2-(3-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68990158
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
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
[(4S)-4-[3-chloro-2-(2,3-dihydro-1-benzofuran-6-yl)phenyl]-4-hydroxy-4-[1-[4-(methylamino)butanoyl]piperidin-3-yl]butyl] carbamate
CID 68782152
[(1R,3S)-3-aminocyclopentyl]-[3-[1-[2-(4-fluorophenyl)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991421

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CNC(=O)OCCC[C@@](O)(c1cccc(Cl)c1-c1cc(C)cc(F)c1)[C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](NC)C2)C1.
What is the InChIKey of [(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?
The InChIKey is PZGVHHSGHTVOMT-IYAANYETSA-N. The full InChI is InChI=1S/C31H41ClFN3O4/c1-20-15-22(17-24(33)16-20)28-26(8-4-9-27(28)32)31(39,12-6-14-40-30(38)35-3)23-7-5-13-36(19-23)29(37)21-10-11-25(18-21)34-2/h4,8-9,15-17,21,23,25,34,39H,5-7,10-14,18-19H2,1-3H3,(H,35,38)/t21-,23-,25+,31+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 574.14 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 91425574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).