tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate

C31H33F2N3O5 — CID 142711040

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

tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (PubChem CID 142711040) has the molecular formula C31H33F2N3O5 and a molecular weight of 565.62 g/mol. Its IUPAC name is tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
• PubChem CID: 142711040
• Molecular Formula: C31H33F2N3O5
• Molecular Weight: 565.62 g/mol
• Exact Mass: 565.24
• IUPAC Name: tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate
• SMILES: COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccc(F)c(F)c1OC
• InChI: InChI=1S/C31H33F2N3O5/c1-31(2,3)40-26(37)17-36(4)16-19-8-7-9-20(14-19)29-34-30(41-35-29)21-10-11-23(22(15-21)18-38-5)24-12-13-25(32)27(33)28(24)39-6/h7-15H,16-18H2,1-6H3
• InChIKey: HLUDUKDDSGUWJQ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.62
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate (CID 142711040) is tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate.

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

The canonical SMILES for tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is COCc1cc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)ccc1-c1ccc(F)c(F)c1OC.

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

The InChIKey is HLUDUKDDSGUWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2N3O5/c1-31(2,3)40-26(37)17-36(4)16-19-8-7-9-20(14-19)29-34-30(41-35-29)21-10-11-23(22(15-21)18-38-5)24-12-13-25(32)27(33)28(24)39-6/h7-15H,16-18H2,1-6H3.

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

tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate has a molecular weight of 565.62 g/mol, XLogP of 6.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[5-[4-(3,4-difluoro-2-methoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetate is sourced from PubChem (CID 142711040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).