4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

C23H16F3N3O — CID 70685189

IUPAC4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C23H16F3N3O/c1-15(16-7-3-2-4-8-16)28-20-9-5-6-10-21(20)29(22(28)30)18-12-11-17(14-27)19(13-18)23(24,25)26/h2-13,15H,1H3
InChIKeySKIBUXKPNGJOQZ-UHFFFAOYSA-N
MW407.40 g/mol
LogP5.29
Rot. Bonds3

About 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 70685189) has the molecular formula C23H16F3N3O and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID70685189
Molecular FormulaC23H16F3N3O
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C23H16F3N3O/c1-15(16-7-3-2-4-8-16)28-20-9-5-6-10-21(20)29(22(28)30)18-12-11-17(14-27)19(13-18)23(24,25)26/h2-13,15H,1H3
InChIKeySKIBUXKPNGJOQZ-UHFFFAOYSA-N
XLogP5.29
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.40
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile (CID 70685189) is 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is CC(c1ccccc1)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SKIBUXKPNGJOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3N3O/c1-15(16-7-3-2-4-8-16)28-20-9-5-6-10-21(20)29(22(28)30)18-12-11-17(14-27)19(13-18)23(24,25)26/h2-13,15H,1H3.
What are the key properties of 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 407.40 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-3-(1-phenylethyl)benzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70685189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).