cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone

C26H27F4N4O2+ — CID 123618714

About cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone

cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 123618714) has the molecular formula C26H27F4N4O2+ and a molecular weight of 503.52 g/mol. Its IUPAC name is cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone
• PubChem CID: 123618714
• Molecular Formula: C26H27F4N4O2+
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.21
• IUPAC Name: cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone
• SMILES: CC1CN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CCN1C(=O)C1CCCCC1
• InChI: InChI=1S/C26H27F4N4O2/c1-16-14-32(11-12-33(16)24(35)18-5-3-2-4-6-18)25(36)21-15-34-22(17-7-9-19(27)10-8-17)13-20(23(34)31-21)26(28,29)30/h7-10,13,15-16,18H,2-6,11-12,14H2,1H3/q+1
• InChIKey: WKESOIAUGYYKDZ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 55.99 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone?

The IUPAC name of cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone (CID 123618714) is cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone.

What is the SMILES notation for cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone?

The canonical SMILES for cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone is CC1CN(C(=O)C2=C[N+]3=C(c4ccc(F)cc4)C=C(C(F)(F)F)C3=N2)CCN1C(=O)C1CCCCC1.

What is the InChIKey of cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone?

The InChIKey is WKESOIAUGYYKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N4O2/c1-16-14-32(11-12-33(16)24(35)18-5-3-2-4-6-18)25(36)21-15-34-22(17-7-9-19(27)10-8-17)13-20(23(34)31-21)26(28,29)30/h7-10,13,15-16,18H,2-6,11-12,14H2,1H3/q+1.

What are the key properties of cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone?

cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 503.52 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[4-[5-(4-fluorophenyl)-7-(trifluoromethyl)pyrrolo[1,2-a]imidazol-4-ium-2-carbonyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 123618714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).