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

C19H12F6N4O — CID 58433290

IUPAC2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(CCc2nnc(-c3ccc4nc[nH]c4c3)o2)c1
InChIInChI=1S/C19H12F6N4O/c20-18(21,22)12-3-4-13(19(23,24)25)10(7-12)2-6-16-28-29-17(30-16)11-1-5-14-15(8-11)27-9-26-14/h1,3-5,7-9H,2,6H2,(H,26,27)
InChIKeyYHDRDFWMKNEBGA-UHFFFAOYSA-N
MW426.32 g/mol
LogP5.44
Rot. Bonds4

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

2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole (PubChem CID 58433290) has the molecular formula C19H12F6N4O and a molecular weight of 426.32 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
PubChem CID58433290
Molecular FormulaC19H12F6N4O
Molecular Weight426.32 g/mol
Exact Mass426.09
IUPAC Name2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(C(F)(F)F)c(CCc2nnc(-c3ccc4nc[nH]c4c3)o2)c1
InChIInChI=1S/C19H12F6N4O/c20-18(21,22)12-3-4-13(19(23,24)25)10(7-12)2-6-16-28-29-17(30-16)11-1-5-14-15(8-11)27-9-26-14/h1,3-5,7-9H,2,6H2,(H,26,27)
InChIKeyYHDRDFWMKNEBGA-UHFFFAOYSA-N
XLogP5.44
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole (CID 58433290) is 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(C(F)(F)F)c(CCc2nnc(-c3ccc4nc[nH]c4c3)o2)c1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
The InChIKey is YHDRDFWMKNEBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O/c20-18(21,22)12-3-4-13(19(23,24)25)10(7-12)2-6-16-28-29-17(30-16)11-1-5-14-15(8-11)27-9-26-14/h1,3-5,7-9H,2,6H2,(H,26,27).
What are the key properties of 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole?
2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole has a molecular weight of 426.32 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-5-[2-[2,5-bis(trifluoromethyl)phenyl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 58433290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).