tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate

C33H37F6N5O5 — CID 155353204

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 155353204) has the molecular formula C33H37F6N5O5 and a molecular weight of 697.68 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 155353204
• Molecular Formula: C33H37F6N5O5
• Molecular Weight: 697.68 g/mol
• Exact Mass: 697.27
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1c1nc(-c2ccc(CCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1
• InChI: InChI=1S/C33H37F6N5O5/c1-30(2,3)47-28(45)41-27(42-29(46)48-31(4,5)6)44-17-7-8-24(44)26-40-25(43-49-26)21-14-13-20(23(18-21)33(37,38)39)12-9-19-10-15-22(16-11-19)32(34,35)36/h10-11,13-16,18,24H,7-9,12,17H2,1-6H3,(H,41,42,45,46)
• InChIKey: MBPBYVVBLHZYHE-UHFFFAOYSA-N
• XLogP: 8.51
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.68
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 155353204) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate.

What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCCC1c1nc(-c2ccc(CCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)no1.

What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

The InChIKey is MBPBYVVBLHZYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N5O5/c1-30(2,3)47-28(45)41-27(42-29(46)48-31(4,5)6)44-17-7-8-24(44)26-40-25(43-49-26)21-14-13-20(23(18-21)33(37,38)39)12-9-19-10-15-22(16-11-19)32(34,35)36/h10-11,13-16,18,24H,7-9,12,17H2,1-6H3,(H,41,42,45,46).

What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate?

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 697.68 g/mol, XLogP of 8.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 155353204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).