4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid

C27H26ClF3N2O4S — CID 22597903

About 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid (PubChem CID 22597903) has the molecular formula C27H26ClF3N2O4S and a molecular weight of 567.03 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
• PubChem CID: 22597903
• Molecular Formula: C27H26ClF3N2O4S
• Molecular Weight: 567.03 g/mol
• Exact Mass: 566.13
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSc4cc(F)cc(F)c4F)CC3C(=O)O)c2c1
• InChI: InChI=1S/C27H26ClF3N2O4S/c1-37-17-3-4-22-18(12-17)25(20(28)13-32-22)23(34)5-2-15-6-7-33(14-19(15)27(35)36)8-9-38-24-11-16(29)10-21(30)26(24)31/h3-4,10-13,15,19H,2,5-9,14H2,1H3,(H,35,36)
• InChIKey: XHQLKUMOQXYLPK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid (CID 22597903) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid is COc1ccc2ncc(Cl)c(C(=O)CCC3CCN(CCSc4cc(F)cc(F)c4F)CC3C(=O)O)c2c1.

What is the InChIKey of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?

The InChIKey is XHQLKUMOQXYLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N2O4S/c1-37-17-3-4-22-18(12-17)25(20(28)13-32-22)23(34)5-2-15-6-7-33(14-19(15)27(35)36)8-9-38-24-11-16(29)10-21(30)26(24)31/h3-4,10-13,15,19H,2,5-9,14H2,1H3,(H,35,36).

What are the key properties of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid?

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid has a molecular weight of 567.03 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-oxopropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 22597903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).