2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid

C31H39FN2O3 — CID 21347096

About 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid (PubChem CID 21347096) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid
• PubChem CID: 21347096
• Molecular Formula: C31H39FN2O3
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.29
• IUPAC Name: 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C31H39FN2O3/c1-22-6-5-8-23(18-22)7-3-4-16-34-17-14-24(25(21-34)19-31(35)36)9-11-29(32)27-13-15-33-30-12-10-26(37-2)20-28(27)30/h5-6,8,10,12-13,15,18,20,24-25,29H,3-4,7,9,11,14,16-17,19,21H2,1-2H3,(H,35,36)/t24-,25+,29-/m1/s1
• InChIKey: GRRVQEYXZRAEGC-BEYSDYMESA-N
• XLogP: 6.78
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
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 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid (CID 21347096) is 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CCCCc4cccc(C)c4)C[C@@H]3CC(=O)O)c2c1.

What is the InChIKey of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid?

The InChIKey is GRRVQEYXZRAEGC-BEYSDYMESA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-22-6-5-8-23(18-22)7-3-4-16-34-17-14-24(25(21-34)19-31(35)36)9-11-29(32)27-13-15-33-30-12-10-26(37-2)20-28(27)30/h5-6,8,10,12-13,15,18,20,24-25,29H,3-4,7,9,11,14,16-17,19,21H2,1-2H3,(H,35,36)/t24-,25+,29-/m1/s1.

What are the key properties of 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid?

2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid has a molecular weight of 506.66 g/mol, XLogP of 6.78, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methylphenyl)butyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 21347096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).