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

C27H28ClF3N2O4S — CID 22470191

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (PubChem CID 22470191) has the molecular formula C27H28ClF3N2O4S and a molecular weight of 569.05 g/mol. Its IUPAC name is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
• PubChem CID: 22470191
• Molecular Formula: C27H28ClF3N2O4S
• Molecular Weight: 569.05 g/mol
• Exact Mass: 568.14
• IUPAC Name: 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C27H28ClF3N2O4S/c1-37-17-2-3-21-18(14-17)24(19(28)15-32-21)22(34)4-5-27(26(35)36)6-8-33(9-7-27)10-11-38-23-13-16(29)12-20(30)25(23)31/h2-3,12-15,22,34H,4-11H2,1H3,(H,35,36)
• InChIKey: OBEWSXDSZIAUIT-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.05
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
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-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid (CID 22470191) is 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c(C(O)CCC3(C(=O)O)CCN(CCSc4cc(F)cc(F)c4F)CC3)c2c1.

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

The InChIKey is OBEWSXDSZIAUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O4S/c1-37-17-2-3-21-18(14-17)24(19(28)15-32-21)22(34)4-5-27(26(35)36)6-8-33(9-7-27)10-11-38-23-13-16(29)12-20(30)25(23)31/h2-3,12-15,22,34H,4-11H2,1H3,(H,35,36).

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

4-[3-(3-chloro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid has a molecular weight of 569.05 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 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-hydroxypropyl]-1-[2-(2,3,5-trifluorophenyl)sulfanylethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).