4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid

C27H27ClF4N2O4 — CID 20796264

About 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 20796264) has the molecular formula C27H27ClF4N2O4 and a molecular weight of 554.97 g/mol. Its IUPAC name is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 20796264
• Molecular Formula: C27H27ClF4N2O4
• Molecular Weight: 554.97 g/mol
• Exact Mass: 554.16
• IUPAC Name: 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C27H27ClF4N2O4/c1-37-17-2-3-22-18(14-17)24(19(28)15-33-22)20(30)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-23-13-16(29)12-21(31)25(23)32/h2-3,12-15,20H,4-11H2,1H3,(H,35,36)/t20-/m1/s1
• InChIKey: DAPRHIPGTZWEBH-HXUWFJFHSA-N
• XLogP: 6.35
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.97
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 20796264) is 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(Cl)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

The InChIKey is DAPRHIPGTZWEBH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H27ClF4N2O4/c1-37-17-2-3-22-18(14-17)24(19(28)15-33-22)20(30)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-23-13-16(29)12-21(31)25(23)32/h2-3,12-15,20H,4-11H2,1H3,(H,35,36)/t20-/m1/s1.

What are the key properties of 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 554.97 g/mol, XLogP of 6.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20796264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).