[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

C29H27F3N4O3 — CID 2479006

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (PubChem CID 2479006) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

Molecular Properties

• Compound Name: [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
• PubChem CID: 2479006
• Molecular Formula: C29H27F3N4O3
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.20
• IUPAC Name: [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
• SMILES: CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1
• InChI: InChI=1S/C29H27F3N4O3/c1-28(2,3)35(18-20-11-6-4-7-12-20)24(37)19-39-27(38)25-33-26(21-13-8-5-9-14-21)36(34-25)23-16-10-15-22(17-23)29(30,31)32/h4-17H,18-19H2,1-3H3
• InChIKey: WPOBGMHZZYAVOZ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?

The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate (CID 2479006) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate.

What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?

The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)c1nc(-c2ccccc2)n(-c2cccc(C(F)(F)F)c2)n1.

What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?

The InChIKey is WPOBGMHZZYAVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-28(2,3)35(18-20-11-6-4-7-12-20)24(37)19-39-27(38)25-33-26(21-13-8-5-9-14-21)36(34-25)23-16-10-15-22(17-23)29(30,31)32/h4-17H,18-19H2,1-3H3.

What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate?

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate has a molecular weight of 536.55 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 2479006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).