4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid

C28H28F4N2O3 — CID 22469410

About 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid (PubChem CID 22469410) has the molecular formula C28H28F4N2O3 and a molecular weight of 516.54 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
• PubChem CID: 22469410
• Molecular Formula: C28H28F4N2O3
• Molecular Weight: 516.54 g/mol
• Exact Mass: 516.20
• IUPAC Name: 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
• SMILES: COc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(C/C=C/c4cc(F)cc(F)c4F)CC3)c2c1
• InChI: InChI=1S/C28H28F4N2O3/c1-37-20-6-7-25-22(16-20)21(24(31)17-33-25)5-2-8-28(27(35)36)9-12-34(13-10-28)11-3-4-18-14-19(29)15-23(30)26(18)32/h3-4,6-7,14-17H,2,5,8-13H2,1H3,(H,35,36)/b4-3+
• InChIKey: TTYQBVREXDLEGH-ONEGZZNKSA-N
• XLogP: 6.00
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid?

The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid (CID 22469410) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid?

The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid is COc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(C/C=C/c4cc(F)cc(F)c4F)CC3)c2c1.

What is the InChIKey of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid?

The InChIKey is TTYQBVREXDLEGH-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H28F4N2O3/c1-37-20-6-7-25-22(16-20)21(24(31)17-33-25)5-2-8-28(27(35)36)9-12-34(13-10-28)11-3-4-18-14-19(29)15-23(30)26(18)32/h3-4,6-7,14-17H,2,5,8-13H2,1H3,(H,35,36)/b4-3+.

What are the key properties of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid?

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid has a molecular weight of 516.54 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 22469410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).