6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile

C25H32F4N4O — CID 162564591

About 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile

6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile (PubChem CID 162564591) has the molecular formula C25H32F4N4O and a molecular weight of 480.55 g/mol. Its IUPAC name is 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile.

Molecular Properties

• Compound Name: 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile
• PubChem CID: 162564591
• Molecular Formula: C25H32F4N4O
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.25
• IUPAC Name: 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile
• SMILES: [H]/N=C(\C(=O)CCCC#N)C1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3F)CC2)CC1
• InChI: InChI=1S/C25H32F4N4O/c26-23-20(25(27,28)29)4-3-5-21(23)33-16-14-32(15-17-33)13-11-18-7-9-19(10-8-18)24(31)22(34)6-1-2-12-30/h3-5,18-19,31H,1-2,6-11,13-17H2/b31-24-
• InChIKey: OJNZBLJHKVGGJD-QLTSDVKISA-N
• XLogP: 5.45
• TPSA: 71.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile?

The IUPAC name of 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile (CID 162564591) is 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile.

What is the SMILES notation for 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile?

The canonical SMILES for 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile is [H]/N=C(\C(=O)CCCC#N)C1CCC(CCN2CCN(c3cccc(C(F)(F)F)c3F)CC2)CC1.

What is the InChIKey of 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile?

The InChIKey is OJNZBLJHKVGGJD-QLTSDVKISA-N. The full InChI is InChI=1S/C25H32F4N4O/c26-23-20(25(27,28)29)4-3-5-21(23)33-16-14-32(15-17-33)13-11-18-7-9-19(10-8-18)24(31)22(34)6-1-2-12-30/h3-5,18-19,31H,1-2,6-11,13-17H2/b31-24-.

What are the key properties of 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile?

6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile has a molecular weight of 480.55 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-[4-[2-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-6-imino-5-oxohexanenitrile is sourced from PubChem (CID 162564591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).