4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid

C27H27F5N2O4 — CID 22470011

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

4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 22470011) has the molecular formula C27H27F5N2O4 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 22470011
• Molecular Formula: C27H27F5N2O4
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.19
• IUPAC Name: 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(F)c(C(F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C27H27F5N2O4/c1-37-17-2-3-22-18(14-17)24(21(31)15-33-22)19(29)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-23-13-16(28)12-20(30)25(23)32/h2-3,12-15,19H,4-11H2,1H3,(H,35,36)
• InChIKey: MZPPXZXGSQUIAW-UHFFFAOYSA-N
• XLogP: 5.84
• 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	538.51
LogP ≤ 5	5.84
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-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 22470011) is 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is MZPPXZXGSQUIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N2O4/c1-37-17-2-3-22-18(14-17)24(21(31)15-33-22)19(29)4-5-27(26(35)36)6-8-34(9-7-27)10-11-38-23-13-16(28)12-20(30)25(23)32/h2-3,12-15,19H,4-11H2,1H3,(H,35,36).

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

4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 538.51 g/mol, XLogP of 5.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).