3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid

C31H36F4N2O3 — CID 139999691

About 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid

3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid (PubChem CID 139999691) has the molecular formula C31H36F4N2O3 and a molecular weight of 560.63 g/mol. Its IUPAC name is 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid
• PubChem CID: 139999691
• Molecular Formula: C31H36F4N2O3
• Molecular Weight: 560.63 g/mol
• Exact Mass: 560.27
• IUPAC Name: 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCc4ccc(C(F)(F)F)cc4)C[C@@H]3CCC(=O)O)c2c1
• InChI: InChI=1S/C31H36F4N2O3/c1-40-25-10-12-29-27(19-25)26(14-16-36-29)28(32)11-6-22-15-18-37(20-23(22)7-13-30(38)39)17-2-3-21-4-8-24(9-5-21)31(33,34)35/h4-5,8-10,12,14,16,19,22-23,28H,2-3,6-7,11,13,15,17-18,20H2,1H3,(H,38,39)/t22-,23+,28?/m1/s1
• InChIKey: FHUNDXQWJMFRCJ-UNFSCDGZSA-N
• XLogP: 7.49
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.63
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid (CID 139999691) is 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid.

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

The canonical SMILES for 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CCCc4ccc(C(F)(F)F)cc4)C[C@@H]3CCC(=O)O)c2c1.

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

The InChIKey is FHUNDXQWJMFRCJ-UNFSCDGZSA-N. The full InChI is InChI=1S/C31H36F4N2O3/c1-40-25-10-12-29-27(19-25)26(14-16-36-29)28(32)11-6-22-15-18-37(20-23(22)7-13-30(38)39)17-2-3-21-4-8-24(9-5-21)31(33,34)35/h4-5,8-10,12,14,16,19,22-23,28H,2-3,6-7,11,13,15,17-18,20H2,1H3,(H,38,39)/t22-,23+,28?/m1/s1.

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

3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid has a molecular weight of 560.63 g/mol, XLogP of 7.49, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-[4-(trifluoromethyl)phenyl]propyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 139999691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).