[(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

C32H36ClF2N3O4 — CID 68516331

About [(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

[(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 (PubChem CID 68516331) has the molecular formula C32H36ClF2N3O4 and a molecular weight of 600.11 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 68516331
• Molecular Formula: C32H36ClF2N3O4
• Molecular Weight: 600.11 g/mol
• Exact Mass: 599.24
• IUPAC Name: [(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
• SMILES: CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cc(C)cc(F)c3)C2)c(F)c1
• InChI: InChI=1S/C32H36ClF2N3O4/c1-20-14-22(17-24(34)15-20)29-26(7-3-8-27(29)33)32(42,11-5-12-37-31(40)41)23-6-4-13-38(19-23)30(39)25-10-9-21(18-36-2)16-28(25)35/h3,7-10,14-17,23,36-37,42H,4-6,11-13,18-19H2,1-2H3,(H,40,41)/t23-,32+/m1/s1
• InChIKey: VWRIZNSVAHEKDN-HEIROHQZSA-N
• XLogP: 6.10
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.11
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CNCc1ccc(C(=O)N2CCC[C@@H]([C@@](O)(CCCNC(=O)O)c3cccc(Cl)c3-c3cc(C)cc(F)c3)C2)c(F)c1.

What is the InChIKey of [(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?

The InChIKey is VWRIZNSVAHEKDN-HEIROHQZSA-N. The full InChI is InChI=1S/C32H36ClF2N3O4/c1-20-14-22(17-24(34)15-20)29-26(7-3-8-27(29)33)32(42,11-5-12-37-31(40)41)23-6-4-13-38(19-23)30(39)25-10-9-21(18-36-2)16-28(25)35/h3,7-10,14-17,23,36-37,42H,4-6,11-13,18-19H2,1-2H3,(H,40,41)/t23-,32+/m1/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 600.11 g/mol, XLogP of 6.10, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 68516331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).