tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

C31H32F3N3O4 — CID 66678635

About tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (PubChem CID 66678635) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
• PubChem CID: 66678635
• Molecular Formula: C31H32F3N3O4
• Molecular Weight: 567.61 g/mol
• Exact Mass: 567.23
• IUPAC Name: tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
• SMILES: CCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)cc3)no2)ccc1-c1ccccc1C(F)(F)F
• InChI: InChI=1S/C31H32F3N3O4/c1-6-39-26-17-22(15-16-24(26)23-9-7-8-10-25(23)31(32,33)34)29-35-28(36-41-29)21-13-11-20(12-14-21)18-37(5)19-27(38)40-30(2,3)4/h7-17H,6,18-19H2,1-5H3
• InChIKey: ADDGPWQFXLFPCC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 77.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.61
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

The IUPAC name of tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (CID 66678635) is tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

What is the SMILES notation for tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

The canonical SMILES for tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is CCOc1cc(-c2nc(-c3ccc(CN(C)CC(=O)OC(C)(C)C)cc3)no2)ccc1-c1ccccc1C(F)(F)F.

What is the InChIKey of tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

The InChIKey is ADDGPWQFXLFPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-6-39-26-17-22(15-16-24(26)23-9-7-8-10-25(23)31(32,33)34)29-35-28(36-41-29)21-13-11-20(12-14-21)18-37(5)19-27(38)40-30(2,3)4/h7-17H,6,18-19H2,1-5H3.

What are the key properties of tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate?

tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate has a molecular weight of 567.61 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[4-[5-[3-ethoxy-4-[2-(trifluoromethyl)phenyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 66678635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).