3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C23H15F3N4O — CID 118624363

IUPAC3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc2nc(-c3ccc(-c4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3)[nH]c2c1
InChIInChI=1S/C23H15F3N4O/c1-13-2-11-18-19(12-13)28-20(27-18)14-3-5-15(6-4-14)21-29-22(31-30-21)16-7-9-17(10-8-16)23(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyLWMPNZJGELFBIL-UHFFFAOYSA-N
MW420.39 g/mol
LogP6.27
Rot. Bonds3

About 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 118624363) has the molecular formula C23H15F3N4O and a molecular weight of 420.39 g/mol. Its IUPAC name is 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID118624363
Molecular FormulaC23H15F3N4O
Molecular Weight420.39 g/mol
Exact Mass420.12
IUPAC Name3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1ccc2nc(-c3ccc(-c4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3)[nH]c2c1
InChIInChI=1S/C23H15F3N4O/c1-13-2-11-18-19(12-13)28-20(27-18)14-3-5-15(6-4-14)21-29-22(31-30-21)16-7-9-17(10-8-16)23(24,25)26/h2-12H,1H3,(H,27,28)
InChIKeyLWMPNZJGELFBIL-UHFFFAOYSA-N
XLogP6.27
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.39
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 118624363) is 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1ccc2nc(-c3ccc(-c4noc(-c5ccc(C(F)(F)F)cc5)n4)cc3)[nH]c2c1.
What is the InChIKey of 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LWMPNZJGELFBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O/c1-13-2-11-18-19(12-13)28-20(27-18)14-3-5-15(6-4-14)21-29-22(31-30-21)16-7-9-17(10-8-16)23(24,25)26/h2-12H,1H3,(H,27,28).
What are the key properties of 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 420.39 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 118624363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).