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

C28H30F4N2O4 — CID 22471400

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

4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 22471400) has the molecular formula C28H30F4N2O4 and a molecular weight of 534.55 g/mol. Its IUPAC name is 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 22471400
• Molecular Formula: C28H30F4N2O4
• Molecular Weight: 534.55 g/mol
• Exact Mass: 534.21
• IUPAC Name: 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H30F4N2O4/c1-17-16-33-24-4-3-19(37-2)15-20(24)25(17)21(30)5-6-28(27(35)36)7-9-34(10-8-28)11-12-38-26-22(31)13-18(29)14-23(26)32/h3-4,13-16,21H,5-12H2,1-2H3,(H,35,36)
• InChIKey: YXPYKDJCCQGHIU-UHFFFAOYSA-N
• XLogP: 6.01
• 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	534.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 22471400) is 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCOc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is YXPYKDJCCQGHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N2O4/c1-17-16-33-24-4-3-19(37-2)15-20(24)25(17)21(30)5-6-28(27(35)36)7-9-34(10-8-28)11-12-38-26-22(31)13-18(29)14-23(26)32/h3-4,13-16,21H,5-12H2,1-2H3,(H,35,36).

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

4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 534.55 g/mol, XLogP of 6.01, 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-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22471400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).