2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid

C31H37F3N2O4 — CID 70175626

About 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid (PubChem CID 70175626) has the molecular formula C31H37F3N2O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid
• PubChem CID: 70175626
• Molecular Formula: C31H37F3N2O4
• Molecular Weight: 558.64 g/mol
• Exact Mass: 558.27
• IUPAC Name: 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4ccc(C(F)(F)F)cc4)C[C@@H]3CC(=O)O)c2c1
• InChI: InChI=1S/C31H37F3N2O4/c1-40-25-10-11-28-27(19-25)26(13-15-35-28)29(37)12-7-22-14-17-36(20-23(22)18-30(38)39)16-3-2-4-21-5-8-24(9-6-21)31(32,33)34/h5-6,8-11,13,15,19,22-23,29,37H,2-4,7,12,14,16-18,20H2,1H3,(H,38,39)/t22?,23-,29-/m0/s1
• InChIKey: HYPHKVQGTYRHPG-ZPESZBSBSA-N
• XLogP: 6.51
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid (CID 70175626) is 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid.

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

The canonical SMILES for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid is COc1ccc2nccc([C@@H](O)CCC3CCN(CCCCc4ccc(C(F)(F)F)cc4)C[C@@H]3CC(=O)O)c2c1.

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

The InChIKey is HYPHKVQGTYRHPG-ZPESZBSBSA-N. The full InChI is InChI=1S/C31H37F3N2O4/c1-40-25-10-11-28-27(19-25)26(13-15-35-28)29(37)12-7-22-14-17-36(20-23(22)18-30(38)39)16-3-2-4-21-5-8-24(9-6-21)31(32,33)34/h5-6,8-11,13,15,19,22-23,29,37H,2-4,7,12,14,16-18,20H2,1H3,(H,38,39)/t22?,23-,29-/m0/s1.

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

2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid has a molecular weight of 558.64 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-[4-(trifluoromethyl)phenyl]butyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 70175626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).