(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

C23H16ClF3N4 — CID 56777683

About (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (PubChem CID 56777683) has the molecular formula C23H16ClF3N4 and a molecular weight of 440.86 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
• PubChem CID: 56777683
• Molecular Formula: C23H16ClF3N4
• Molecular Weight: 440.86 g/mol
• Exact Mass: 440.10
• IUPAC Name: (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
• SMILES: Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C23H16ClF3N4/c1-13-9-15(10-16(12-28)22-29-19-5-3-4-6-20(19)30-22)14(2)31(13)21-11-17(23(25,26)27)7-8-18(21)24/h3-11H,1-2H3,(H,29,30)/b16-10-
• InChIKey: JWHVCFGAARHGCT-YBEGLDIGSA-N
• XLogP: 6.71
• TPSA: 57.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.86
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile (CID 56777683) is (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile.

What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is Cc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(C)n1-c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

The InChIKey is JWHVCFGAARHGCT-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H16ClF3N4/c1-13-9-15(10-16(12-28)22-29-19-5-3-4-6-20(19)30-22)14(2)31(13)21-11-17(23(25,26)27)7-8-18(21)24/h3-11H,1-2H3,(H,29,30)/b16-10-.

What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile?

(Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile has a molecular weight of 440.86 g/mol, XLogP of 6.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1H-benzimidazol-2-yl)-3-[1-[2-chloro-5-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile is sourced from PubChem (CID 56777683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).