tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate

C26H27ClF3N3O5 — CID 67073293

About tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate

tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate (PubChem CID 67073293) has the molecular formula C26H27ClF3N3O5 and a molecular weight of 553.97 g/mol. Its IUPAC name is tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
• PubChem CID: 67073293
• Molecular Formula: C26H27ClF3N3O5
• Molecular Weight: 553.97 g/mol
• Exact Mass: 553.16
• IUPAC Name: tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCOC(Cc2ccc(OCc3noc(-c4ccc(C(F)(F)F)cc4)n3)c(Cl)c2)C1
• InChI: InChI=1S/C26H27ClF3N3O5/c1-25(2,3)37-24(34)33-10-11-35-19(14-33)12-16-4-9-21(20(27)13-16)36-15-22-31-23(38-32-22)17-5-7-18(8-6-17)26(28,29)30/h4-9,13,19H,10-12,14-15H2,1-3H3
• InChIKey: IQXZZTNALMZTAK-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 86.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate (CID 67073293) is tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(Cc2ccc(OCc3noc(-c4ccc(C(F)(F)F)cc4)n3)c(Cl)c2)C1.

What is the InChIKey of tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

The InChIKey is IQXZZTNALMZTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O5/c1-25(2,3)37-24(34)33-10-11-35-19(14-33)12-16-4-9-21(20(27)13-16)36-15-22-31-23(38-32-22)17-5-7-18(8-6-17)26(28,29)30/h4-9,13,19H,10-12,14-15H2,1-3H3.

What are the key properties of tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate?

tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate has a molecular weight of 553.97 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-chloro-4-[[5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]phenyl]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 67073293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).