[(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

C35H45FN4O4 — CID 68518146

IUPAC[(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
SMILESCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNCCN(C)C)cc3)C2)c1
InChIInChI=1S/C35H45FN4O4/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-18-38-34(42)43)29-10-6-20-40(24-29)33(41)27-15-13-26(14-16-27)23-37-19-21-39(2)3/h4-5,8-9,11-16,22,29,37-38,44H,6-7,10,17-21,23-24H2,1-3H3,(H,42,43)/t29-,35+/m1/s1
InChIKeyGXWHXWINMOZSRC-UYHPJTEGSA-N
MW604.77 g/mol
LogP5.24
Rot. Bonds13

About [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid

[(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (PubChem CID 68518146) has the molecular formula C35H45FN4O4 and a molecular weight of 604.77 g/mol. Its IUPAC name is [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
PubChem CID68518146
Molecular FormulaC35H45FN4O4
Molecular Weight604.77 g/mol
Exact Mass604.34
IUPAC Name[(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid
SMILESCc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNCCN(C)C)cc3)C2)c1
InChIInChI=1S/C35H45FN4O4/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-18-38-34(42)43)29-10-6-20-40(24-29)33(41)27-15-13-26(14-16-27)23-37-19-21-39(2)3/h4-5,8-9,11-16,22,29,37-38,44H,6-7,10,17-21,23-24H2,1-3H3,(H,42,43)/t29-,35+/m1/s1
InChIKeyGXWHXWINMOZSRC-UYHPJTEGSA-N
XLogP5.24
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.77
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]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

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?
The IUPAC name of [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid (CID 68518146) is [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?
The canonical SMILES for [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is Cc1cccc(-c2c(F)cccc2[C@](O)(CCCNC(=O)O)[C@@H]2CCCN(C(=O)c3ccc(CNCCN(C)C)cc3)C2)c1.
What is the InChIKey of [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?
The InChIKey is GXWHXWINMOZSRC-UYHPJTEGSA-N. The full InChI is InChI=1S/C35H45FN4O4/c1-25-8-4-9-28(22-25)32-30(11-5-12-31(32)36)35(44,17-7-18-38-34(42)43)29-10-6-20-40(24-29)33(41)27-15-13-26(14-16-27)23-37-19-21-39(2)3/h4-5,8-9,11-16,22,29,37-38,44H,6-7,10,17-21,23-24H2,1-3H3,(H,42,43)/t29-,35+/m1/s1.
What are the key properties of [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid?
[(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid has a molecular weight of 604.77 g/mol, XLogP of 5.24, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(3R)-1-[4-[[2-(dimethylamino)ethylamino]methyl]benzoyl]piperidin-3-yl]-4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68518146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).