tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate

C25H23F3N6O3 — CID 162767392

About tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 162767392) has the molecular formula C25H23F3N6O3 and a molecular weight of 512.49 g/mol. Its IUPAC name is tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 162767392
• Molecular Formula: C25H23F3N6O3
• Molecular Weight: 512.49 g/mol
• Exact Mass: 512.18
• IUPAC Name: tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2C1
• InChI: InChI=1S/C25H23F3N6O3/c1-25(2,3)37-24(35)33-10-16-6-4-14(8-18(16)11-33)20-13-34(32-29-20)12-17-7-5-15(9-19(17)26)22-30-31-23(36-22)21(27)28/h4-9,13,21H,10-12H2,1-3H3
• InChIKey: WHUMTSGAHCOEFC-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 99.17 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate (CID 162767392) is tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)cc2C1.

What is the InChIKey of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is WHUMTSGAHCOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3/c1-25(2,3)37-24(35)33-10-16-6-4-14(8-18(16)11-33)20-13-34(32-29-20)12-17-7-5-15(9-19(17)26)22-30-31-23(36-22)21(27)28/h4-9,13,21H,10-12H2,1-3H3.

What are the key properties of tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 512.49 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 162767392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).