4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid

C28H32F3N3O4 — CID 20798108

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

4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (PubChem CID 20798108) has the molecular formula C28H32F3N3O4 and a molecular weight of 531.58 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• PubChem CID: 20798108
• Molecular Formula: C28H32F3N3O4
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.23
• IUPAC Name: 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)O)CCN(CCNc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H32F3N3O4/c1-17-16-33-23-4-3-19(38-2)15-20(23)25(17)24(35)5-6-28(27(36)37)7-10-34(11-8-28)12-9-32-26-21(30)13-18(29)14-22(26)31/h3-4,13-16,24,32,35H,5-12H2,1-2H3,(H,36,37)/t24-/m1/s1
• InChIKey: IOOZLHJTFMQKHO-XMMPIXPASA-N
• XLogP: 5.06
• TPSA: 94.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid (CID 20798108) is 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid.

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

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

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

The InChIKey is IOOZLHJTFMQKHO-XMMPIXPASA-N. The full InChI is InChI=1S/C28H32F3N3O4/c1-17-16-33-23-4-3-19(38-2)15-20(23)25(17)24(35)5-6-28(27(36)37)7-10-34(11-8-28)12-9-32-26-21(30)13-18(29)14-22(26)31/h3-4,13-16,24,32,35H,5-12H2,1-2H3,(H,36,37)/t24-/m1/s1.

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

4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 531.58 g/mol, XLogP of 5.06, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[2-(2,4,6-trifluoroanilino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).