tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

C26H28ClF3N4O6 — CID 70247507

About tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 70247507) has the molecular formula C26H28ClF3N4O6 and a molecular weight of 584.98 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 70247507
• Molecular Formula: C26H28ClF3N4O6
• Molecular Weight: 584.98 g/mol
• Exact Mass: 584.16
• IUPAC Name: tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate
• SMILES: CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O
• InChI: InChI=1S/C26H28ClF3N4O6/c1-25(2,3)40-23(36)33(5)13-12-32(4)22(35)38-20-11-10-19(27)14-17(20)15-34-24(37)39-21(31-34)16-6-8-18(9-7-16)26(28,29)30/h6-11,14H,12-13,15H2,1-5H3
• InChIKey: DGUSYOYRCOYBAP-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 107.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.98
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate (CID 70247507) is tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Oc1ccc(Cl)cc1Cn1nc(-c2ccc(C(F)(F)F)cc2)oc1=O.

What is the InChIKey of tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is DGUSYOYRCOYBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O6/c1-25(2,3)40-23(36)33(5)13-12-32(4)22(35)38-20-11-10-19(27)14-17(20)15-34-24(37)39-21(31-34)16-6-8-18(9-7-16)26(28,29)30/h6-11,14H,12-13,15H2,1-5H3.

What are the key properties of tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate?

tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 584.98 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[4-chloro-2-[[2-oxo-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-3-yl]methyl]phenoxy]carbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 70247507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).