4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid

C29H32F4N2O3 — CID 22470946

About 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid

4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (PubChem CID 22470946) has the molecular formula C29H32F4N2O3 and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• PubChem CID: 22470946
• Molecular Formula: C29H32F4N2O3
• Molecular Weight: 532.58 g/mol
• Exact Mass: 532.23
• IUPAC Name: 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C29H32F4N2O3/c1-18-17-34-25-6-5-20(38-2)16-21(25)26(18)22(30)7-8-29(28(36)37)9-12-35(13-10-29)11-3-4-19-14-23(31)27(33)24(32)15-19/h5-6,14-17,22H,3-4,7-13H2,1-2H3,(H,36,37)
• InChIKey: HSUUKBAUSYFWID-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.58
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid (CID 22470946) is 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is COc1ccc2ncc(C)c(C(F)CCC3(C(=O)O)CCN(CCCc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

The InChIKey is HSUUKBAUSYFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N2O3/c1-18-17-34-25-6-5-20(38-2)16-21(25)26(18)22(30)7-8-29(28(36)37)9-12-35(13-10-29)11-3-4-19-14-23(31)27(33)24(32)15-19/h5-6,14-17,22H,3-4,7-13H2,1-2H3,(H,36,37).

What are the key properties of 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid?

4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid has a molecular weight of 532.58 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-fluoro-3-(6-methoxy-3-methylquinolin-4-yl)propyl]-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22470946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).