[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

C28H31F5N2O2S — CID 22470154

About [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol

[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (PubChem CID 22470154) has the molecular formula C28H31F5N2O2S and a molecular weight of 554.63 g/mol. Its IUPAC name is [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• PubChem CID: 22470154
• Molecular Formula: C28H31F5N2O2S
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.20
• IUPAC Name: [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CF)c(C(F)CCC3(CO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1
• InChI: InChI=1S/C28H31F5N2O2S/c1-37-20-2-3-25-21(14-20)26(18(15-29)16-34-25)22(31)4-5-28(17-36)6-8-35(9-7-28)10-11-38-27-23(32)12-19(30)13-24(27)33/h2-3,12-14,16,22,36H,4-11,15,17H2,1H3
• InChIKey: AVSZWFYLTZAVHM-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol (CID 22470154) is [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is COc1ccc2ncc(CF)c(C(F)CCC3(CO)CCN(CCSc4c(F)cc(F)cc4F)CC3)c2c1.

What is the InChIKey of [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

The InChIKey is AVSZWFYLTZAVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F5N2O2S/c1-37-20-2-3-25-21(14-20)26(18(15-29)16-34-25)22(31)4-5-28(17-36)6-8-35(9-7-28)10-11-38-27-23(32)12-19(30)13-24(27)33/h2-3,12-14,16,22,36H,4-11,15,17H2,1H3.

What are the key properties of [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol?

[4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol has a molecular weight of 554.63 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(2,4,6-trifluorophenyl)sulfanylethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22470154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).