6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine

C24H27F4N5O — CID 143445904

About 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine

6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine (PubChem CID 143445904) has the molecular formula C24H27F4N5O and a molecular weight of 477.51 g/mol. Its IUPAC name is 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine.

Molecular Properties

• Compound Name: 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine
• PubChem CID: 143445904
• Molecular Formula: C24H27F4N5O
• Molecular Weight: 477.51 g/mol
• Exact Mass: 477.22
• IUPAC Name: 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine
• SMILES: Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C3=NOC(C(C)(C)F)=NC3)(CC1)CC2
• InChI: InChI=1S/C24H27F4N5O/c1-21(2,25)20-29-14-17(32-34-20)22-8-11-23(12-9-22,13-10-22)19-31-30-18(33(19)3)15-6-4-5-7-16(15)24(26,27)28/h4-7H,8-14H2,1-3H3
• InChIKey: HMGUJFZZWMHXDV-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 64.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.51
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine?

The IUPAC name of 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine (CID 143445904) is 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine.

What is the SMILES notation for 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine?

The canonical SMILES for 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine is Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(C3=NOC(C(C)(C)F)=NC3)(CC1)CC2.

What is the InChIKey of 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine?

The InChIKey is HMGUJFZZWMHXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O/c1-21(2,25)20-29-14-17(32-34-20)22-8-11-23(12-9-22,13-10-22)19-31-30-18(33(19)3)15-6-4-5-7-16(15)24(26,27)28/h4-7H,8-14H2,1-3H3.

What are the key properties of 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine?

6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine has a molecular weight of 477.51 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluoropropan-2-yl)-3-[4-[4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-1-bicyclo[2.2.2]octanyl]-4H-1,2,5-oxadiazine is sourced from PubChem (CID 143445904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).