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

C30H34F4N2O3 — CID 70176119

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid (PubChem CID 70176119) has the molecular formula C30H34F4N2O3 and a molecular weight of 546.61 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
• PubChem CID: 70176119
• Molecular Formula: C30H34F4N2O3
• Molecular Weight: 546.61 g/mol
• Exact Mass: 546.25
• IUPAC Name: (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4cccc(C(F)(F)F)c4)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C30H34F4N2O3/c1-39-23-9-11-28-25(18-23)24(12-14-35-28)27(31)10-8-21-13-16-36(19-26(21)29(37)38)15-3-2-5-20-6-4-7-22(17-20)30(32,33)34/h4,6-7,9,11-12,14,17-18,21,26-27H,2-3,5,8,10,13,15-16,19H2,1H3,(H,37,38)/t21-,26+,27+/m1/s1
• InChIKey: BIDNDXUEBJMVAE-AIGMYPEUSA-N
• XLogP: 7.10
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.61
LogP ≤ 5	7.10
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 (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid (CID 70176119) is (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](F)CC[C@@H]3CCN(CCCCc4cccc(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-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid?

The InChIKey is BIDNDXUEBJMVAE-AIGMYPEUSA-N. The full InChI is InChI=1S/C30H34F4N2O3/c1-39-23-9-11-28-25(18-23)24(12-14-35-28)27(31)10-8-21-13-16-36(19-26(21)29(37)38)15-3-2-5-20-6-4-7-22(17-20)30(32,33)34/h4,6-7,9,11-12,14,17-18,21,26-27H,2-3,5,8,10,13,15-16,19H2,1H3,(H,37,38)/t21-,26+,27+/m1/s1.

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

(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid has a molecular weight of 546.61 g/mol, XLogP of 7.10, 11 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-[4-[3-(trifluoromethyl)phenyl]butyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).