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

C21H13F3N4O2 — CID 71141907

IUPAC3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole
SMILESCc1nc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)o4)n3)cc2[nH]1
InChIInChI=1S/C21H13F3N4O2/c1-11-25-15-8-7-13(9-16(15)26-11)19-27-20(30-28-19)17-10-14(12-5-3-2-4-6-12)18(29-17)21(22,23)24/h2-10H,1H3,(H,25,26)
InChIKeyXVQIEZKYSHSYRM-UHFFFAOYSA-N
MW410.36 g/mol
LogP5.87
Rot. Bonds3

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

3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole (PubChem CID 71141907) has the molecular formula C21H13F3N4O2 and a molecular weight of 410.36 g/mol. Its IUPAC name is 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole
PubChem CID71141907
Molecular FormulaC21H13F3N4O2
Molecular Weight410.36 g/mol
Exact Mass410.10
IUPAC Name3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole
SMILESCc1nc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)o4)n3)cc2[nH]1
InChIInChI=1S/C21H13F3N4O2/c1-11-25-15-8-7-13(9-16(15)26-11)19-27-20(30-28-19)17-10-14(12-5-3-2-4-6-12)18(29-17)21(22,23)24/h2-10H,1H3,(H,25,26)
InChIKeyXVQIEZKYSHSYRM-UHFFFAOYSA-N
XLogP5.87
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.36
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-yl)-1-benzofuran-2-carboxamide
CID 2583514
2-(5-{4-[amino(Imino)methyl]phenyl}-2-Furyl)-1h-Benzimidazole-5-Carboximidamide
CID 459929
N-[4-(5-methyl-1H-benzimidazol-2-yl)phenyl]-2-furamide
CID 891770
N-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]furan-2-carboxamide
CID 2200072
N-[4-(1H-benzimidazol-2-yl)phenyl]-5-(3-nitrophenyl)-2-furamide
CID 3799745
2-[5-(5-carbamimidoylfuran-2-yl)furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 136072243
N-[4-(1H-benzimidazol-2-yl)phenyl]-1-benzofuran-2-carboxamide
CID 1108446
Furan-2-carboxylic acid [4-(4-methyl-1H-benzoimidazol-2-yl)-phenyl]-amide
CID 649286
N-(1H-benzimidazol-2-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 2117785
N-(1H-benzimidazol-2-yl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2562875
N-[3-(1H-benzimidazol-2-yl)phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 2982958
3-methyl-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]furan-2-carboxamide
CID 44530615

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole (CID 71141907) is 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole is Cc1nc2ccc(-c3noc(-c4cc(-c5ccccc5)c(C(F)(F)F)o4)n3)cc2[nH]1.
What is the InChIKey of 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole?
The InChIKey is XVQIEZKYSHSYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O2/c1-11-25-15-8-7-13(9-16(15)26-11)19-27-20(30-28-19)17-10-14(12-5-3-2-4-6-12)18(29-17)21(22,23)24/h2-10H,1H3,(H,25,26).
What are the key properties of 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole?
3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole has a molecular weight of 410.36 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 71141907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).