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

C28H28ClFN2O4 — CID 21347323

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

(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 21347323) has the molecular formula C28H28ClFN2O4 and a molecular weight of 510.99 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• PubChem CID: 21347323
• Molecular Formula: C28H28ClFN2O4
• Molecular Weight: 510.99 g/mol
• Exact Mass: 510.17
• IUPAC Name: (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4ccc(F)cc4Cl)C[C@@H]3C(=O)O)c2c1
• InChI: InChI=1S/C28H28ClFN2O4/c1-36-21-7-8-26-23(16-21)22(10-12-31-26)27(33)9-5-18-11-14-32(17-24(18)28(34)35)13-2-3-19-4-6-20(30)15-25(19)29/h4,6-8,10,12,15-16,18,24,27,33H,5,9,11,13-14,17H2,1H3,(H,34,35)/t18-,24+,27-/m1/s1
• InChIKey: RDWJHPISNZYYPC-AKRGNFOKSA-N
• XLogP: 4.92
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.99
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 21347323) is (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4ccc(F)cc4Cl)C[C@@H]3C(=O)O)c2c1.

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

The InChIKey is RDWJHPISNZYYPC-AKRGNFOKSA-N. The full InChI is InChI=1S/C28H28ClFN2O4/c1-36-21-7-8-26-23(16-21)22(10-12-31-26)27(33)9-5-18-11-14-32(17-24(18)28(34)35)13-2-3-19-4-6-20(30)15-25(19)29/h4,6-8,10,12,15-16,18,24,27,33H,5,9,11,13-14,17H2,1H3,(H,34,35)/t18-,24+,27-/m1/s1.

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

(3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 510.99 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 21347323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).