(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid

C28H28F2N2O3 — CID 70176098

About (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid (PubChem CID 70176098) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
• PubChem CID: 70176098
• Molecular Formula: C28H28F2N2O3
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.21
• IUPAC Name: (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H28F2N2O3/c1-35-21-9-11-27-23(17-21)22(12-14-31-27)26(30)10-8-19-13-16-32(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9,11-12,14,17,19,24,26H,8,10,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,26?/m1/s1
• InChIKey: MMRMZHMYZJMELK-VONFDHPCSA-N
• XLogP: 5.25
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid (CID 70176098) is (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(F)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3C(=O)O)c2c1.

What is the InChIKey of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

The InChIKey is MMRMZHMYZJMELK-VONFDHPCSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-35-21-9-11-27-23(17-21)22(12-14-31-27)26(30)10-8-19-13-16-32(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9,11-12,14,17,19,24,26H,8,10,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,26?/m1/s1.

What are the key properties of (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid?

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid has a molecular weight of 478.54 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70176098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).