2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid

C23H19F3N4O3 — CID 159339001

IUPAC2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C#N)cc3[nH]2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O.C2HF3O2/c1-21(2,3)19-11-18(26-25-19)20-23-16-9-8-13(10-17(16)24-20)15-7-5-4-6-14(15)12-22;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,23,24);(H,6,7)
InChIKeyLFXBXICCKFQURD-UHFFFAOYSA-N
MW456.42 g/mol
LogP5.69
Rot. Bonds2

About 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid

2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 159339001) has the molecular formula C23H19F3N4O3 and a molecular weight of 456.42 g/mol. Its IUPAC name is 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID159339001
Molecular FormulaC23H19F3N4O3
Molecular Weight456.42 g/mol
Exact Mass456.14
IUPAC Name2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C#N)cc3[nH]2)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18N4O.C2HF3O2/c1-21(2,3)19-11-18(26-25-19)20-23-16-9-8-13(10-17(16)24-20)15-7-5-4-6-14(15)12-22;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,23,24);(H,6,7)
InChIKeyLFXBXICCKFQURD-UHFFFAOYSA-N
XLogP5.69
TPSA115.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid 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 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid (CID 159339001) is 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid is CC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C#N)cc3[nH]2)on1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is LFXBXICCKFQURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O.C2HF3O2/c1-21(2,3)19-11-18(26-25-19)20-23-16-9-8-13(10-17(16)24-20)15-7-5-4-6-14(15)12-22;3-2(4,5)1(6)7/h4-11H,1-3H3,(H,23,24);(H,6,7).
What are the key properties of 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid?
2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 456.42 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-tert-butyl-1,2-oxazol-5-yl)-3H-benzimidazol-5-yl]benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159339001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).