cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane

C25H39FN2O — CID 163403193

About cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane

cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane (PubChem CID 163403193) has the molecular formula C25H39FN2O and a molecular weight of 402.60 g/mol. Its IUPAC name is cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane.

Molecular Properties

• Compound Name: cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane
• PubChem CID: 163403193
• Molecular Formula: C25H39FN2O
• Molecular Weight: 402.60 g/mol
• Exact Mass: 402.30
• IUPAC Name: cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane
• SMILES: CC.CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1
• InChI: InChI=1S/C23H33FN2O.C2H6/c1-17(2)15-21(16-23(3,4)19-7-9-20(24)10-8-19)25-11-13-26(14-12-25)22(27)18-5-6-18;1-2/h7-10,15,18,21H,5-6,11-14,16H2,1-4H3;1-2H3
• InChIKey: BGJGDKAIQATOGO-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.60
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane?

The IUPAC name of cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane (CID 163403193) is cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane.

What is the SMILES notation for cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane?

The canonical SMILES for cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane is CC.CC(C)=CC(CC(C)(C)c1ccc(F)cc1)N1CCN(C(=O)C2CC2)CC1.

What is the InChIKey of cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane?

The InChIKey is BGJGDKAIQATOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O.C2H6/c1-17(2)15-21(16-23(3,4)19-7-9-20(24)10-8-19)25-11-13-26(14-12-25)22(27)18-5-6-18;1-2/h7-10,15,18,21H,5-6,11-14,16H2,1-4H3;1-2H3.

What are the key properties of cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane?

cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane has a molecular weight of 402.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropyl-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]methanone;ethane is sourced from PubChem (CID 163403193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).