3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole

C27H29F6N5O — CID 24742778

About 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole

3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole (PubChem CID 24742778) has the molecular formula C27H29F6N5O and a molecular weight of 553.55 g/mol. Its IUPAC name is 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole
• PubChem CID: 24742778
• Molecular Formula: C27H29F6N5O
• Molecular Weight: 553.55 g/mol
• Exact Mass: 553.23
• IUPAC Name: 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(CC4(CC(F)(F)F)CCC4)n3)(CC1)CC2
• InChI: InChI=1S/C27H29F6N5O/c1-38-20(17-5-2-3-6-18(17)27(31,32)33)35-36-22(38)25-12-9-24(10-13-25,11-14-25)21-34-19(39-37-21)15-23(7-4-8-23)16-26(28,29)30/h2-3,5-6H,4,7-16H2,1H3
• InChIKey: VHDWGEJKZJSYNF-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.55
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole?

The IUPAC name of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole (CID 24742778) is 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole.

What is the SMILES notation for 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole?

The canonical SMILES for 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(CC4(CC(F)(F)F)CCC4)n3)(CC1)CC2.

What is the InChIKey of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole?

The InChIKey is VHDWGEJKZJSYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F6N5O/c1-38-20(17-5-2-3-6-18(17)27(31,32)33)35-36-22(38)25-12-9-24(10-13-25,11-14-25)21-34-19(39-37-21)15-23(7-4-8-23)16-26(28,29)30/h2-3,5-6H,4,7-16H2,1H3.

What are the key properties of 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole?

3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole has a molecular weight of 553.55 g/mol, XLogP of 7.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-5-[[1-(2,2,2-trifluoroethyl)cyclobutyl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 24742778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).