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

C28H29F5N2O4 — CID 20796870

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

4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 20796870) has the molecular formula C28H29F5N2O4 and a molecular weight of 552.54 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 20796870
• Molecular Formula: C28H29F5N2O4
• Molecular Weight: 552.54 g/mol
• Exact Mass: 552.20
• IUPAC Name: 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CF)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H29F5N2O4/c1-38-19-2-3-23-20(14-19)25(17(15-29)16-34-23)21(31)4-5-28(27(36)37)6-8-35(9-7-28)10-11-39-24-13-18(30)12-22(32)26(24)33/h2-3,12-14,16,21H,4-11,15H2,1H3,(H,36,37)/t21-/m1/s1
• InChIKey: DUEPSKCBMHURGO-OAQYLSRUSA-N
• XLogP: 6.17
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	6.17
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-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 20796870) is 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is DUEPSKCBMHURGO-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H29F5N2O4/c1-38-19-2-3-23-20(14-19)25(17(15-29)16-34-23)21(31)4-5-28(27(36)37)6-8-35(9-7-28)10-11-39-24-13-18(30)12-22(32)26(24)33/h2-3,12-14,16,21H,4-11,15H2,1H3,(H,36,37)/t21-/m1/s1.

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

4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 552.54 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20796870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).