[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid

C31H38FN3O5S — CID 68518131

IUPAC[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid
SMILESCNCc1ccc(S(=O)(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(F)c3-c3cccc(C)c3)C2)cc1
InChIInChI=1S/C31H38FN3O5S/c1-22-7-3-8-24(19-22)29-27(10-4-11-28(29)32)31(38,16-6-17-34-30(36)37)25-9-5-18-35(21-25)41(39,40)26-14-12-23(13-15-26)20-33-2/h3-4,7-8,10-15,19,25,33-34,38H,5-6,9,16-18,20-21H2,1-2H3,(H,36,37)/t25-,31+/m1/s1
InChIKeyJPOBFQLQEBDDNB-NJHZRGNWSA-N
MW583.73 g/mol
LogP4.86
Rot. Bonds11

About [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid

[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid (PubChem CID 68518131) has the molecular formula C31H38FN3O5S and a molecular weight of 583.73 g/mol. Its IUPAC name is [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid
PubChem CID68518131
Molecular FormulaC31H38FN3O5S
Molecular Weight583.73 g/mol
Exact Mass583.25
IUPAC Name[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid
SMILESCNCc1ccc(S(=O)(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(F)c3-c3cccc(C)c3)C2)cc1
InChIInChI=1S/C31H38FN3O5S/c1-22-7-3-8-24(19-22)29-27(10-4-11-28(29)32)31(38,16-6-17-34-30(36)37)25-9-5-18-35(21-25)41(39,40)26-14-12-23(13-15-26)20-33-2/h3-4,7-8,10-15,19,25,33-34,38H,5-6,9,16-18,20-21H2,1-2H3,(H,36,37)/t25-,31+/m1/s1
InChIKeyJPOBFQLQEBDDNB-NJHZRGNWSA-N
XLogP4.86
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamate
CID 59404731
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-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]acetamide
CID 68517510
[4-[1-[4-[[(2-amino-2-oxoethyl)amino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
CID 68516077
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-[(3R)-1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68516087
[(4S)-4-[3-fluoro-4-methoxy-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]carbamic acid
CID 68514101
[4-[3-fluoro-2-(2-fluoro-5-methylphenyl)phenyl]-4-[1-[2-fluoro-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68520081
N-[4-[3-fluoro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]-2-hydroxyacetamide
CID 68516618
methyl N-[4-[(3R)-1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 59404689
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
CID 68739244
[(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
N-[4-[1-(3-amino-4-hydroxypyrrolidine-1-carbonyl)piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]acetamide
CID 68991412

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid?
The IUPAC name of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid (CID 68518131) is [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid?
The canonical SMILES for [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid is CNCc1ccc(S(=O)(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(F)c3-c3cccc(C)c3)C2)cc1.
What is the InChIKey of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid?
The InChIKey is JPOBFQLQEBDDNB-NJHZRGNWSA-N. The full InChI is InChI=1S/C31H38FN3O5S/c1-22-7-3-8-24(19-22)29-27(10-4-11-28(29)32)31(38,16-6-17-34-30(36)37)25-9-5-18-35(21-25)41(39,40)26-14-12-23(13-15-26)20-33-2/h3-4,7-8,10-15,19,25,33-34,38H,5-6,9,16-18,20-21H2,1-2H3,(H,36,37)/t25-,31+/m1/s1.
What are the key properties of [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid?
[(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid has a molecular weight of 583.73 g/mol, XLogP of 4.86, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)phenyl]sulfonylpiperidin-3-yl]butyl]carbamic acid is sourced from PubChem (CID 68518131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).