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

C17H8F6N4O — CID 57399928

IUPAC3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F6N4O/c18-16(19,20)10-3-9(4-11(6-10)17(21,22)23)15-26-14(27-28-15)8-1-2-12-13(5-8)25-7-24-12/h1-7H,(H,24,25)
InChIKeyLMWDLSZWNCXLBK-UHFFFAOYSA-N
MW398.27 g/mol
LogP5.32
Rot. Bonds2

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

3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 57399928) has the molecular formula C17H8F6N4O and a molecular weight of 398.27 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID57399928
Molecular FormulaC17H8F6N4O
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC Name3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESFC(F)(F)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H8F6N4O/c18-16(19,20)10-3-9(4-11(6-10)17(21,22)23)15-26-14(27-28-15)8-1-2-12-13(5-8)25-7-24-12/h1-7H,(H,24,25)
InChIKeyLMWDLSZWNCXLBK-UHFFFAOYSA-N
XLogP5.32
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.27
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 57399928) is 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole is FC(F)(F)c1cc(-c2nc(-c3ccc4nc[nH]c4c3)no2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is LMWDLSZWNCXLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8F6N4O/c18-16(19,20)10-3-9(4-11(6-10)17(21,22)23)15-26-14(27-28-15)8-1-2-12-13(5-8)25-7-24-12/h1-7H,(H,24,25).
What are the key properties of 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 398.27 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 57399928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).