2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid

C28H32F2N2O3S — CID 22643929

About 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (PubChem CID 22643929) has the molecular formula C28H32F2N2O3S and a molecular weight of 514.64 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
• PubChem CID: 22643929
• Molecular Formula: C28H32F2N2O3S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
• SMILES: COc1ccc2ncc(F)c(CCCC3CCN(CCSc4cccc(F)c4)CC3CC(=O)O)c2c1
• InChI: InChI=1S/C28H32F2N2O3S/c1-35-22-8-9-27-25(16-22)24(26(30)17-31-27)7-2-4-19-10-11-32(18-20(19)14-28(33)34)12-13-36-23-6-3-5-21(29)15-23/h3,5-6,8-9,15-17,19-20H,2,4,7,10-14,18H2,1H3,(H,33,34)
• InChIKey: CQOHJEOEYBPBDT-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid (CID 22643929) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is COc1ccc2ncc(F)c(CCCC3CCN(CCSc4cccc(F)c4)CC3CC(=O)O)c2c1.

What is the InChIKey of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

The InChIKey is CQOHJEOEYBPBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N2O3S/c1-35-22-8-9-27-25(16-22)24(26(30)17-31-27)7-2-4-19-10-11-32(18-20(19)14-28(33)34)12-13-36-23-6-3-5-21(29)15-23/h3,5-6,8-9,15-17,19-20H,2,4,7,10-14,18H2,1H3,(H,33,34).

What are the key properties of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid?

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid has a molecular weight of 514.64 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 22643929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).