tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate

C31H31F3N4O5 — CID 171760012

About tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate

tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate (PubChem CID 171760012) has the molecular formula C31H31F3N4O5 and a molecular weight of 596.61 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate
• PubChem CID: 171760012
• Molecular Formula: C31H31F3N4O5
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.22
• IUPAC Name: tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate
• SMILES: Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)OC(C)(C)C)c([N+](=O)[O-])c3)no2)cc1C(F)(F)F
• InChI: InChI=1S/C31H31F3N4O5/c1-19-8-6-7-9-23(19)24-13-12-21(16-25(24)31(32,33)34)29-35-28(36-43-29)20-10-11-22(26(17-20)38(40)41)18-37(5)15-14-27(39)42-30(2,3)4/h6-13,16-17H,14-15,18H2,1-5H3
• InChIKey: KXFSGYITVKNORN-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 111.60 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate?

The IUPAC name of tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate (CID 171760012) is tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate.

What is the SMILES notation for tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate?

The canonical SMILES for tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate is Cc1ccccc1-c1ccc(-c2nc(-c3ccc(CN(C)CCC(=O)OC(C)(C)C)c([N+](=O)[O-])c3)no2)cc1C(F)(F)F.

What is the InChIKey of tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate?

The InChIKey is KXFSGYITVKNORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O5/c1-19-8-6-7-9-23(19)24-13-12-21(16-25(24)31(32,33)34)29-35-28(36-43-29)20-10-11-22(26(17-20)38(40)41)18-37(5)15-14-27(39)42-30(2,3)4/h6-13,16-17H,14-15,18H2,1-5H3.

What are the key properties of tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate?

tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate has a molecular weight of 596.61 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[methyl-[[4-[5-[4-(2-methylphenyl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-nitrophenyl]methyl]amino]propanoate is sourced from PubChem (CID 171760012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).