1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane

C30H41F4NO6 — CID 69461359

About 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane

1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane (PubChem CID 69461359) has the molecular formula C30H41F4NO6 and a molecular weight of 587.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
• PubChem CID: 69461359
• Molecular Formula: C30H41F4NO6
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.29
• IUPAC Name: 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane
• SMILES: COCCOCCOCCOC.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
• InChI: InChI=1S/C22H23F4NO2.C8H18O4/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;1-9-3-5-11-7-8-12-6-4-10-2/h1,3-4,6-9,15,29H,2,5,10-14H2;3-8H2,1-2H3
• InChIKey: XCZJUOZADFJIQB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane?

The IUPAC name of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane (CID 69461359) is 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane.

What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane?

The canonical SMILES for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane is COCCOCCOCCOC.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1.

What is the InChIKey of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane?

The InChIKey is XCZJUOZADFJIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4NO2.C8H18O4/c23-19-8-6-16(7-9-19)20(28)5-2-12-27-13-10-21(29,11-14-27)17-3-1-4-18(15-17)22(24,25)26;1-9-3-5-11-7-8-12-6-4-10-2/h1,3-4,6-9,15,29H,2,5,10-14H2;3-8H2,1-2H3.

What are the key properties of 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane?

1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane has a molecular weight of 587.65 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;1-methoxy-2-[2-(2-methoxyethoxy)ethoxy]ethane is sourced from PubChem (CID 69461359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).