2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile

C22H15F3N4 — CID 4652089

About 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile

2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile (PubChem CID 4652089) has the molecular formula C22H15F3N4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
• PubChem CID: 4652089
• Molecular Formula: C22H15F3N4
• Molecular Weight: 392.38 g/mol
• Exact Mass: 392.12
• IUPAC Name: 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc2nc(C(C#N)=Cc3cccn3-c3cccc(C(F)(F)F)c3)[nH]c2c1
• InChI: InChI=1S/C22H15F3N4/c1-14-7-8-19-20(10-14)28-21(27-19)15(13-26)11-17-6-3-9-29(17)18-5-2-4-16(12-18)22(23,24)25/h2-12H,1H3,(H,27,28)
• InChIKey: CPDJYZUTWXWNHW-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 57.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.38
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?

The IUPAC name of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile (CID 4652089) is 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?

The canonical SMILES for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile is Cc1ccc2nc(C(C#N)=Cc3cccn3-c3cccc(C(F)(F)F)c3)[nH]c2c1.

What is the InChIKey of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?

The InChIKey is CPDJYZUTWXWNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4/c1-14-7-8-19-20(10-14)28-21(27-19)15(13-26)11-17-6-3-9-29(17)18-5-2-4-16(12-18)22(23,24)25/h2-12H,1H3,(H,27,28).

What are the key properties of 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?

2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 392.38 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4652089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).