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

C29H33F3N2O4 — CID 20798163

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

4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid (PubChem CID 20798163) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• PubChem CID: 20798163
• Molecular Formula: C29H33F3N2O4
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.24
• IUPAC Name: 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C29H33F3N2O4/c1-18-17-33-25-6-5-20(38-2)16-22(25)27(18)26(35)7-8-29(28(36)37)9-12-34(13-10-29)11-3-4-21-23(31)14-19(30)15-24(21)32/h5-6,14-17,26,35H,3-4,7-13H2,1-2H3,(H,36,37)/t26-/m1/s1
• InChIKey: MABVOYGYLHDGJG-AREMUKBSSA-N
• XLogP: 5.58
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid (CID 20798163) is 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

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

The canonical SMILES for 4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(C)c([C@H](O)CCC3(C(=O)O)CCN(CCCc4c(F)cc(F)cc4F)CC3)c2c1.

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

The InChIKey is MABVOYGYLHDGJG-AREMUKBSSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-18-17-33-25-6-5-20(38-2)16-22(25)27(18)26(35)7-8-29(28(36)37)9-12-34(13-10-29)11-3-4-21-23(31)14-19(30)15-24(21)32/h5-6,14-17,26,35H,3-4,7-13H2,1-2H3,(H,36,37)/t26-/m1/s1.

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

4-[(3R)-3-hydroxy-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid has a molecular weight of 530.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 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-[3-(2,4,6-trifluorophenyl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 20798163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).