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

C21H16F6N4O3 — CID 59214359

IUPAC3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
SMILESCCOc1nc2ccc(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cc2[nH]1
InChIInChI=1S/C21H16F6N4O3/c1-3-32-19-28-14-6-4-11(9-15(14)29-19)17-30-18(34-31-17)12-5-7-16(13(8-12)21(25,26)27)33-10(2)20(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)
InChIKeyGBKVEROSDOKGLO-UHFFFAOYSA-N
MW486.37 g/mol
LogP6.03
Rot. Bonds6

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

3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole (PubChem CID 59214359) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
PubChem CID59214359
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC Name3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole
SMILESCCOc1nc2ccc(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cc2[nH]1
InChIInChI=1S/C21H16F6N4O3/c1-3-32-19-28-14-6-4-11(9-15(14)29-19)17-30-18(34-31-17)12-5-7-16(13(8-12)21(25,26)27)33-10(2)20(22,23)24/h4-10H,3H2,1-2H3,(H,28,29)
InChIKeyGBKVEROSDOKGLO-UHFFFAOYSA-N
XLogP6.03
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole (CID 59214359) is 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole is CCOc1nc2ccc(-c3noc(-c4ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c4)n3)cc2[nH]1.
What is the InChIKey of 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole?
The InChIKey is GBKVEROSDOKGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3/c1-3-32-19-28-14-6-4-11(9-15(14)29-19)17-30-18(34-31-17)12-5-7-16(13(8-12)21(25,26)27)33-10(2)20(22,23)24/h4-10H,3H2,1-2H3,(H,28,29).
What are the key properties of 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole?
3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole has a molecular weight of 486.37 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-3H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59214359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).