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

C28H30F4N2O5 — CID 20796985

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

4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 20796985) has the molecular formula C28H30F4N2O5 and a molecular weight of 550.55 g/mol. Its IUPAC name is 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 20796985
• Molecular Formula: C28H30F4N2O5
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H30F4N2O5/c1-38-18-2-3-24-20(12-18)25(17(16-35)15-33-24)21(29)4-5-28(27(36)37)6-8-34(9-7-28)10-11-39-19-13-22(30)26(32)23(31)14-19/h2-3,12-15,21,35H,4-11,16H2,1H3,(H,36,37)/t21-/m1/s1
• InChIKey: WJKJGEDPCBNADL-OAQYLSRUSA-N
• XLogP: 5.19
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 20796985) is 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c([C@H](F)CCC3(C(=O)O)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1.

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

The InChIKey is WJKJGEDPCBNADL-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H30F4N2O5/c1-38-18-2-3-24-20(12-18)25(17(16-35)15-33-24)21(29)4-5-28(27(36)37)6-8-34(9-7-28)10-11-39-19-13-22(30)26(32)23(31)14-19/h2-3,12-15,21,35H,4-11,16H2,1H3,(H,36,37)/t21-/m1/s1.

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

4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 550.55 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-fluoro-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20796985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).