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

C29H34F2N2O3 — CID 70173987

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70173987) has the molecular formula C29H34F2N2O3 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70173987
• Molecular Formula: C29H34F2N2O3
• Molecular Weight: 496.60 g/mol
• Exact Mass: 496.25
• IUPAC Name: 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCc4cccc(F)c4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H34F2N2O3/c1-36-24-8-10-28-26(18-24)25(11-13-32-28)27(31)9-7-21-12-15-33(19-22(21)17-29(34)35)14-3-5-20-4-2-6-23(30)16-20/h2,4,6,8,10-11,13,16,18,21-22,27H,3,5,7,9,12,14-15,17,19H2,1H3,(H,34,35)/t21-,22+,27?/m1/s1
• InChIKey: MESSNGWYRNYGAW-OCTGXNKJSA-N
• XLogP: 6.22
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid (CID 70173987) is 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCc4cccc(F)c4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is MESSNGWYRNYGAW-OCTGXNKJSA-N. The full InChI is InChI=1S/C29H34F2N2O3/c1-36-24-8-10-28-26(18-24)25(11-13-32-28)27(31)9-7-21-12-15-33(19-22(21)17-29(34)35)14-3-5-20-4-2-6-23(30)16-20/h2,4,6,8,10-11,13,16,18,21-22,27H,3,5,7,9,12,14-15,17,19H2,1H3,(H,34,35)/t21-,22+,27?/m1/s1.

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

2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 496.60 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-fluorophenyl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70173987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).