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

C28H31F3N2O5 — CID 22469843

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

4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (PubChem CID 22469843) has the molecular formula C28H31F3N2O5 and a molecular weight of 532.56 g/mol. Its IUPAC name is 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 22469843
• Molecular Formula: C28H31F3N2O5
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.22
• IUPAC Name: 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H31F3N2O5/c1-37-20-4-5-24-22(15-20)21(18(17-34)16-32-24)3-2-6-28(27(35)36)7-9-33(10-8-28)11-12-38-25-14-19(29)13-23(30)26(25)31/h4-5,13-16,34H,2-3,6-12,17H2,1H3,(H,35,36)
• InChIKey: PZZNVFFPHQGMSO-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 92.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid (CID 22469843) is 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(CCCC3(C(=O)O)CCN(CCOc4cc(F)cc(F)c4F)CC3)c2c1.

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

The InChIKey is PZZNVFFPHQGMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O5/c1-37-20-4-5-24-22(15-20)21(18(17-34)16-32-24)3-2-6-28(27(35)36)7-9-33(10-8-28)11-12-38-25-14-19(29)13-23(30)26(25)31/h4-5,13-16,34H,2-3,6-12,17H2,1H3,(H,35,36).

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

4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of 4.72, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,3,5-trifluorophenoxy)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22469843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).