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

C28H32F3N3O5 — CID 22469396

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

4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 22469396) has the molecular formula C28H32F3N3O5 and a molecular weight of 547.57 g/mol. Its IUPAC name is 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 22469396
• Molecular Formula: C28H32F3N3O5
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.23
• IUPAC Name: 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(CO)c(C(O)CCC3(C(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H32F3N3O5/c1-39-19-2-3-23-20(14-19)25(17(16-35)15-33-23)24(36)4-5-28(27(37)38)6-9-34(10-7-28)11-8-32-26-21(30)12-18(29)13-22(26)31/h2-3,12-15,24,32,35-36H,4-11,16H2,1H3,(H,37,38)
• InChIKey: APMXBMGQRCQLFZ-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 115.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (CID 22469396) is 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is COc1ccc2ncc(CO)c(C(O)CCC3(C(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is APMXBMGQRCQLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O5/c1-39-19-2-3-23-20(14-19)25(17(16-35)15-33-23)24(36)4-5-28(27(37)38)6-9-34(10-7-28)11-8-32-26-21(30)12-18(29)13-22(26)31/h2-3,12-15,24,32,35-36H,4-11,16H2,1H3,(H,37,38).

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

4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 547.57 g/mol, XLogP of 4.25, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-hydroxy-3-[3-(hydroxymethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22469396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).