3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole

C21H18F3N3O — CID 135981285

IUPAC3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
SMILESCC(C)Cc1cc(-c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)on1
InChIInChI=1S/C21H18F3N3O/c1-12(2)9-14-11-19(28-27-14)20-25-17-8-7-13(10-18(17)26-20)15-5-3-4-6-16(15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKeyFUJPPYHTLFMPQU-UHFFFAOYSA-N
MW385.39 g/mol
LogP6.10
Rot. Bonds4

About 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole

3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole (PubChem CID 135981285) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
PubChem CID135981285
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole
SMILESCC(C)Cc1cc(-c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)on1
InChIInChI=1S/C21H18F3N3O/c1-12(2)9-14-11-19(28-27-14)20-25-17-8-7-13(10-18(17)26-20)15-5-3-4-6-16(15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26)
InChIKeyFUJPPYHTLFMPQU-UHFFFAOYSA-N
XLogP6.10
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole?
The IUPAC name of 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole (CID 135981285) is 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole.
What is the SMILES notation for 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole?
The canonical SMILES for 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole is CC(C)Cc1cc(-c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)on1.
What is the InChIKey of 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole?
The InChIKey is FUJPPYHTLFMPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-12(2)9-14-11-19(28-27-14)20-25-17-8-7-13(10-18(17)26-20)15-5-3-4-6-16(15)21(22,23)24/h3-8,10-12H,9H2,1-2H3,(H,25,26).
What are the key properties of 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole?
3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole has a molecular weight of 385.39 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,2-oxazole is sourced from PubChem (CID 135981285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).