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

C20H15ClF6N4O2 — CID 162330110

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

3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 162330110) has the molecular formula C20H15ClF6N4O2 and a molecular weight of 492.81 g/mol. Its IUPAC name is 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

• Compound Name: 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
• PubChem CID: 162330110
• Molecular Formula: C20H15ClF6N4O2
• Molecular Weight: 492.81 g/mol
• Exact Mass: 492.08
• IUPAC Name: 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride
• SMILES: Cc1c(-c2noc(-c3ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c3)n2)ccc2[nH]cnc12.Cl
• InChI: InChI=1S/C20H14F6N4O2.ClH/c1-9-12(4-5-14-16(9)28-8-27-14)17-29-18(32-30-17)11-3-6-15(13(7-11)20(24,25)26)31-10(2)19(21,22)23;/h3-8,10H,1-2H3,(H,27,28);1H
• InChIKey: FXOWGKQBQRNKQP-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.81
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride?

The IUPAC name of 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 162330110) is 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride.

What is the SMILES notation for 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride?

The canonical SMILES for 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride is Cc1c(-c2noc(-c3ccc(OC(C)C(F)(F)F)c(C(F)(F)F)c3)n2)ccc2[nH]cnc12.Cl.

What is the InChIKey of 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride?

The InChIKey is FXOWGKQBQRNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F6N4O2.ClH/c1-9-12(4-5-14-16(9)28-8-27-14)17-29-18(32-30-17)11-3-6-15(13(7-11)20(24,25)26)31-10(2)19(21,22)23;/h3-8,10H,1-2H3,(H,27,28);1H.

What are the key properties of 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride?

3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 492.81 g/mol, XLogP of 6.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methyl-1H-benzimidazol-5-yl)-5-[3-(trifluoromethyl)-4-(1,1,1-trifluoropropan-2-yloxy)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 162330110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).