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

C35H44F3N5O5 — CID 155353144

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

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (PubChem CID 155353144) has the molecular formula C35H44F3N5O5 and a molecular weight of 671.76 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)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-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• PubChem CID: 155353144
• Molecular Formula: C35H44F3N5O5
• Molecular Weight: 671.76 g/mol
• Exact Mass: 671.33
• IUPAC Name: tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate
• SMILES: CCCc1ccc(CCc2ccc(-c3noc(C4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n3)cc2C(F)(F)F)cc1
• InChI: InChI=1S/C35H44F3N5O5/c1-8-10-22-12-14-23(15-13-22)16-17-24-18-19-25(21-26(24)35(36,37)38)28-39-29(48-42-28)27-11-9-20-43(27)30(40-31(44)46-33(2,3)4)41-32(45)47-34(5,6)7/h12-15,18-19,21,27H,8-11,16-17,20H2,1-7H3,(H,40,41,44,45)
• InChIKey: YTPPAXDHOFXPOB-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.76
LogP ≤ 5	8.45
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-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)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-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate (CID 155353144) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)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-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)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-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is CCCc1ccc(CCc2ccc(-c3noc(C4CCCN4C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)n3)cc2C(F)(F)F)cc1.

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

The InChIKey is YTPPAXDHOFXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F3N5O5/c1-8-10-22-12-14-23(15-13-22)16-17-24-18-19-25(21-26(24)35(36,37)38)28-39-29(48-42-28)27-11-9-20-43(27)30(40-31(44)46-33(2,3)4)41-32(45)47-34(5,6)7/h12-15,18-19,21,27H,8-11,16-17,20H2,1-7H3,(H,40,41,44,45).

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

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[3-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate has a molecular weight of 671.76 g/mol, XLogP of 8.45, 7 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-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 155353144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).