[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

C26H28F2N2O2S — CID 22468504

About [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol

[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (PubChem CID 22468504) has the molecular formula C26H28F2N2O2S and a molecular weight of 470.59 g/mol. Its IUPAC name is [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
• PubChem CID: 22468504
• Molecular Formula: C26H28F2N2O2S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.18
• IUPAC Name: [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(F)c(C(F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1
• InChI: InChI=1S/C26H28F2N2O2S/c1-32-19-6-7-24-21(16-19)25(23(28)17-29-24)22(27)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,22,31H,8-14,18H2,1H3
• InChIKey: KWVBOHVLRWFWFC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol (CID 22468504) is [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol.

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

The canonical SMILES for [4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is COc1ccc2ncc(F)c(C(F)CCC3(CO)CCN(CC#Cc4cccs4)CC3)c2c1.

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

The InChIKey is KWVBOHVLRWFWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O2S/c1-32-19-6-7-24-21(16-19)25(23(28)17-29-24)22(27)8-9-26(18-31)10-13-30(14-11-26)12-2-4-20-5-3-15-33-20/h3,5-7,15-17,22,31H,8-14,18H2,1H3.

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

[4-[3-fluoro-3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol has a molecular weight of 470.59 g/mol, XLogP of 5.36, 7 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-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidin-4-yl]methanol is sourced from PubChem (CID 22468504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).