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

C29H34ClFN2O3 — CID 70177029

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

2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (PubChem CID 70177029) has the molecular formula C29H34ClFN2O3 and a molecular weight of 513.05 g/mol. Its IUPAC name is 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• PubChem CID: 70177029
• Molecular Formula: C29H34ClFN2O3
• Molecular Weight: 513.05 g/mol
• Exact Mass: 512.22
• IUPAC Name: 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCc4ccc(Cl)cc4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C29H34ClFN2O3/c1-36-24-9-11-28-26(18-24)25(12-14-32-28)27(31)10-6-21-13-16-33(19-22(21)17-29(34)35)15-2-3-20-4-7-23(30)8-5-20/h4-5,7-9,11-12,14,18,21-22,27H,2-3,6,10,13,15-17,19H2,1H3,(H,34,35)/t21-,22+,27+/m1/s1
• InChIKey: NFVLQWJWQNQHKP-VHSZZVNMSA-N
• XLogP: 6.73
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.05
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid (CID 70177029) is 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCc4ccc(Cl)cc4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is NFVLQWJWQNQHKP-VHSZZVNMSA-N. The full InChI is InChI=1S/C29H34ClFN2O3/c1-36-24-9-11-28-26(18-24)25(12-14-32-28)27(31)10-6-21-13-16-33(19-22(21)17-29(34)35)15-2-3-20-4-7-23(30)8-5-20/h4-5,7-9,11-12,14,18,21-22,27H,2-3,6,10,13,15-17,19H2,1H3,(H,34,35)/t21-,22+,27+/m1/s1.

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

2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid has a molecular weight of 513.05 g/mol, XLogP of 6.73, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-1-[3-(4-chlorophenyl)propyl]-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70177029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).