[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

C26H33FN2O2S2 — CID 22470622

About [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 22470622) has the molecular formula C26H33FN2O2S2 and a molecular weight of 488.69 g/mol. Its IUPAC name is [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
• PubChem CID: 22470622
• Molecular Formula: C26H33FN2O2S2
• Molecular Weight: 488.69 g/mol
• Exact Mass: 488.20
• IUPAC Name: [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCSc4cccs4)CC3)c2c1
• InChI: InChI=1S/C26H33FN2O2S2/c1-31-21-6-7-24-23(16-21)22(20(17-27)18-28-24)4-2-8-26(19-30)9-11-29(12-10-26)13-15-33-25-5-3-14-32-25/h3,5-7,14,16,18,30H,2,4,8-13,15,17,19H2,1H3
• InChIKey: NEZNEDYZNIFDIT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.69
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?

The IUPAC name of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol (CID 22470622) is [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCSc4cccs4)CC3)c2c1.

What is the InChIKey of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?

The InChIKey is NEZNEDYZNIFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O2S2/c1-31-21-6-7-24-23(16-21)22(20(17-27)18-28-24)4-2-8-26(19-30)9-11-29(12-10-26)13-15-33-25-5-3-14-32-25/h3,5-7,14,16,18,30H,2,4,8-13,15,17,19H2,1H3.

What are the key properties of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol?

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 488.69 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-(2-thiophen-2-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22470622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).