(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid

C29H32F4N2O3 — CID 70174382

About (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid (PubChem CID 70174382) has the molecular formula C29H32F4N2O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid
• PubChem CID: 70174382
• Molecular Formula: C29H32F4N2O3
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.23
• IUPAC Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCc4cccc(C(F)(F)F)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C29H32F4N2O3/c1-38-22-8-10-27-24(17-22)23(11-13-34-27)26(30)9-7-20-12-15-35(18-25(20)28(36)37)14-3-5-19-4-2-6-21(16-19)29(31,32)33/h2,4,6,8,10-11,13,16-17,20,25-26H,3,5,7,9,12,14-15,18H2,1H3,(H,36,37)/t20-,25+,26+/m1/s1
• InChIKey: JJXPXKLGCGHFRL-BQQUOAEZSA-N
• XLogP: 6.71
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid (CID 70174382) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCc4cccc(C(F)(F)F)c4)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid?

The InChIKey is JJXPXKLGCGHFRL-BQQUOAEZSA-N. The full InChI is InChI=1S/C29H32F4N2O3/c1-38-22-8-10-27-24(17-22)23(11-13-34-27)26(30)9-7-20-12-15-35(18-25(20)28(36)37)14-3-5-19-4-2-6-21(16-19)29(31,32)33/h2,4,6,8,10-11,13,16-17,20,25-26H,3,5,7,9,12,14-15,18H2,1H3,(H,36,37)/t20-,25+,26+/m1/s1.

What are the key properties of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[3-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70174382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).