[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol

C28H32F4N2O3 — CID 22469985

About [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol (PubChem CID 22469985) has the molecular formula C28H32F4N2O3 and a molecular weight of 520.57 g/mol. Its IUPAC name is [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
• PubChem CID: 22469985
• Molecular Formula: C28H32F4N2O3
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.23
• IUPAC Name: [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol
• SMILES: COc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C28H32F4N2O3/c1-36-20-4-5-26-23(13-20)22(19(16-29)17-33-26)3-2-6-28(18-35)7-9-34(10-8-28)11-12-37-21-14-24(30)27(32)25(31)15-21/h4-5,13-15,17,35H,2-3,6-12,16,18H2,1H3
• InChIKey: RJYPTRFRBRMFCR-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?

The IUPAC name of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol (CID 22469985) is [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol.

What is the SMILES notation for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?

The canonical SMILES for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol is COc1ccc2ncc(CF)c(CCCC3(CO)CCN(CCOc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?

The InChIKey is RJYPTRFRBRMFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N2O3/c1-36-20-4-5-26-23(13-20)22(19(16-29)17-33-26)3-2-6-28(18-35)7-9-34(10-8-28)11-12-37-21-14-24(30)27(32)25(31)15-21/h4-5,13-15,17,35H,2-3,6-12,16,18H2,1H3.

What are the key properties of [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol?

[4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol has a molecular weight of 520.57 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3-(fluoromethyl)-6-methoxyquinolin-4-yl]propyl]-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidin-4-yl]methanol is sourced from PubChem (CID 22469985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).