tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

C27H27F6N3O4 — CID 155353119

About tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 155353119) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
• PubChem CID: 155353119
• Molecular Formula: C27H27F6N3O4
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.19
• IUPAC Name: tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C27H27F6N3O4/c1-25(2,3)39-24(37)36-13-4-5-20(36)23-34-22(35-40-23)17-8-11-21(19(15-17)27(31,32)33)38-14-12-16-6-9-18(10-7-16)26(28,29)30/h6-11,15,20H,4-5,12-14H2,1-3H3
• InChIKey: GZCIMRUSIYJRFW-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 77.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate (CID 155353119) is tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccc(OCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1.

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

The InChIKey is GZCIMRUSIYJRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O4/c1-25(2,3)39-24(37)36-13-4-5-20(36)23-34-22(35-40-23)17-8-11-21(19(15-17)27(31,32)33)38-14-12-16-6-9-18(10-7-16)26(28,29)30/h6-11,15,20H,4-5,12-14H2,1-3H3.

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

tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 571.52 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155353119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).