4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

C18H14F3N3O — CID 70693604

IUPAC4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H14F3N3O/c1-11(2)23-15-5-3-4-6-16(15)24(17(23)25)13-8-7-12(10-22)14(9-13)18(19,20)21/h3-9,11H,1-2H3
InChIKeyXIINXGXOOLPWAA-UHFFFAOYSA-N
MW345.32 g/mol
LogP4.26
Rot. Bonds2

About 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile

4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 70693604) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID70693604
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCC(C)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C18H14F3N3O/c1-11(2)23-15-5-3-4-6-16(15)24(17(23)25)13-8-7-12(10-22)14(9-13)18(19,20)21/h3-9,11H,1-2H3
InChIKeyXIINXGXOOLPWAA-UHFFFAOYSA-N
XLogP4.26
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile (CID 70693604) is 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is CC(C)n1c(=O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is XIINXGXOOLPWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-11(2)23-15-5-3-4-6-16(15)24(17(23)25)13-8-7-12(10-22)14(9-13)18(19,20)21/h3-9,11H,1-2H3.
What are the key properties of 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 345.32 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3-propan-2-ylbenzimidazol-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 70693604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).