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

C28H27Cl2FN2O4 — CID 20797506

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

1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid (PubChem CID 20797506) has the molecular formula C28H27Cl2FN2O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
• PubChem CID: 20797506
• Molecular Formula: C28H27Cl2FN2O4
• Molecular Weight: 545.44 g/mol
• Exact Mass: 544.13
• IUPAC Name: 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CC#Cc4ccc(F)cc4Cl)CC3)c2c1
• InChI: InChI=1S/C28H27Cl2FN2O4/c1-37-20-6-7-24-21(16-20)26(23(30)17-32-24)25(34)8-9-28(27(35)36)10-13-33(14-11-28)12-2-3-18-4-5-19(31)15-22(18)29/h4-7,15-17,25,34H,8-14H2,1H3,(H,35,36)/t25-/m1/s1
• InChIKey: VSXUFQUCBAZBTR-RUZDIDTESA-N
• XLogP: 5.72
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	5.72
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 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid (CID 20797506) is 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](O)CCC3(C(=O)O)CCN(CC#Cc4ccc(F)cc4Cl)CC3)c2c1.

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

The InChIKey is VSXUFQUCBAZBTR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H27Cl2FN2O4/c1-37-20-6-7-24-21(16-20)26(23(30)17-32-24)25(34)8-9-28(27(35)36)10-13-33(14-11-28)12-2-3-18-4-5-19(31)15-22(18)29/h4-7,15-17,25,34H,8-14H2,1H3,(H,35,36)/t25-/m1/s1.

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

1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid has a molecular weight of 545.44 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20797506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).