[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid

C33H34ClFN4O4 — CID 68514641

IUPAC[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid
SMILESNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cnc4ccccc4c3)C2)c(F)c1
InChIInChI=1S/C33H34ClFN4O4/c34-27-9-3-8-26(30(27)23-17-22-6-1-2-10-29(22)38-19-23)33(43,13-5-14-37-32(41)42)24-7-4-15-39(20-24)31(40)25-12-11-21(18-36)16-28(25)35/h1-3,6,8-12,16-17,19,24,37,43H,4-5,7,13-15,18,20,36H2,(H,41,42)/t24-,33+/m1/s1
InChIKeyBHVFVTDBBVLLCL-IANOAQMISA-N
MW605.11 g/mol
LogP5.94
Rot. Bonds9

About [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid

[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid (PubChem CID 68514641) has the molecular formula C33H34ClFN4O4 and a molecular weight of 605.11 g/mol. Its IUPAC name is [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid.

Molecular Properties

Compound Name[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid
PubChem CID68514641
Molecular FormulaC33H34ClFN4O4
Molecular Weight605.11 g/mol
Exact Mass604.23
IUPAC Name[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid
SMILESNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cnc4ccccc4c3)C2)c(F)c1
InChIInChI=1S/C33H34ClFN4O4/c34-27-9-3-8-26(30(27)23-17-22-6-1-2-10-29(22)38-19-23)33(43,13-5-14-37-32(41)42)24-7-4-15-39(20-24)31(40)25-12-11-21(18-36)16-28(25)35/h1-3,6,8-12,16-17,19,24,37,43H,4-5,7,13-15,18,20,36H2,(H,41,42)/t24-,33+/m1/s1
InChIKeyBHVFVTDBBVLLCL-IANOAQMISA-N
XLogP5.94
TPSA128.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.11
LogP ≤ 55.94
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-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-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-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid?
The IUPAC name of [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid (CID 68514641) is [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid.
What is the SMILES notation for [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid?
The canonical SMILES for [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid is NCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cnc4ccccc4c3)C2)c(F)c1.
What is the InChIKey of [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid?
The InChIKey is BHVFVTDBBVLLCL-IANOAQMISA-N. The full InChI is InChI=1S/C33H34ClFN4O4/c34-27-9-3-8-26(30(27)23-17-22-6-1-2-10-29(22)38-19-23)33(43,13-5-14-37-32(41)42)24-7-4-15-39(20-24)31(40)25-12-11-21(18-36)16-28(25)35/h1-3,6,8-12,16-17,19,24,37,43H,4-5,7,13-15,18,20,36H2,(H,41,42)/t24-,33+/m1/s1.
What are the key properties of [(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid?
[(4S)-4-[(3R)-1-[4-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid has a molecular weight of 605.11 g/mol, XLogP of 5.94, 9 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-(aminomethyl)-2-fluorobenzoyl]piperidin-3-yl]-4-(3-chloro-2-quinolin-3-ylphenyl)-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68514641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).