(3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C29H32BrFN2O4 — CID 71614696

About (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 71614696) has the molecular formula C29H32BrFN2O4 and a molecular weight of 571.49 g/mol. Its IUPAC name is (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 71614696
• Molecular Formula: C29H32BrFN2O4
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.15
• IUPAC Name: (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Br)ccc5F)C4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C29H32BrFN2O4/c1-37-21-4-6-27-24(15-21)22(8-10-32-27)28(34)7-2-17-9-11-33(16-25(17)29(35)36)20-12-18(13-20)23-14-19(30)3-5-26(23)31/h3-6,8,10,14-15,17-18,20,25,28,34H,2,7,9,11-13,16H2,1H3,(H,35,36)/t17-,18?,20?,25+,28+/m1/s1
• InChIKey: HUXCHDMGBJNVQS-SGUQQXKUSA-N
• XLogP: 5.93
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 71614696) is (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(Br)ccc5F)C4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

The InChIKey is HUXCHDMGBJNVQS-SGUQQXKUSA-N. The full InChI is InChI=1S/C29H32BrFN2O4/c1-37-21-4-6-27-24(15-21)22(8-10-32-27)28(34)7-2-17-9-11-33(16-25(17)29(35)36)20-12-18(13-20)23-14-19(30)3-5-26(23)31/h3-6,8,10,14-15,17-18,20,25,28,34H,2,7,9,11-13,16H2,1H3,(H,35,36)/t17-,18?,20?,25+,28+/m1/s1.

What are the key properties of (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?

(3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 571.49 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(5-bromo-2-fluorophenyl)cyclobutyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 71614696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).