2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole

C22H22F6N6O2 — CID 162036555

About 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole

2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (PubChem CID 162036555) has the molecular formula C22H22F6N6O2 and a molecular weight of 516.45 g/mol. Its IUPAC name is 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
• PubChem CID: 162036555
• Molecular Formula: C22H22F6N6O2
• Molecular Weight: 516.45 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole
• SMILES: Cc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3)n(CC(F)(F)F)n2)o1
• InChI: InChI=1S/C22H22F6N6O2/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(34(32-18)11-21(23,24)25)36-16-4-2-3-15(7-16)22(26,27)28/h2-4,7,13-14,17H,5-6,8-11H2,1H3
• InChIKey: JIQGPFRQWLEINU-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 82.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?

The IUPAC name of 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole (CID 162036555) is 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?

The canonical SMILES for 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is Cc1nnc(N2CC3CCC(C2)C3Cc2nc(Oc3cccc(C(F)(F)F)c3)n(CC(F)(F)F)n2)o1.

What is the InChIKey of 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?

The InChIKey is JIQGPFRQWLEINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N6O2/c1-12-30-31-20(35-12)33-9-13-5-6-14(10-33)17(13)8-18-29-19(34(32-18)11-21(23,24)25)36-16-4-2-3-15(7-16)22(26,27)28/h2-4,7,13-14,17H,5-6,8-11H2,1H3.

What are the key properties of 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole?

2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole has a molecular weight of 516.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[8-[[1-(2,2,2-trifluoroethyl)-5-[3-(trifluoromethyl)phenoxy]-1,2,4-triazol-3-yl]methyl]-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 162036555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).