N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide

C35H48F3N7O2 — CID 91055585

About N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide

N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide (PubChem CID 91055585) has the molecular formula C35H48F3N7O2 and a molecular weight of 655.81 g/mol. Its IUPAC name is N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide
• PubChem CID: 91055585
• Molecular Formula: C35H48F3N7O2
• Molecular Weight: 655.81 g/mol
• Exact Mass: 655.38
• IUPAC Name: N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide
• SMILES: [H]/N=C(CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cccc(C(F)(F)F)c3)=NC2(C)CCC(C)C(C)(C)C)cc1)\N=N\N
• InChI: InChI=1S/C35H48F3N7O2/c1-22(33(5,6)7)16-19-34(8)42-29(25-10-9-11-26(20-25)35(36,37)38)31(47)45(34)27(17-18-32(2,3)4)23-12-14-24(15-13-23)30(46)41-21-28(39)43-44-40/h9-15,20,22,27H,16-19,21H2,1-8H3,(H,41,46)(H3,39,40,43)
• InChIKey: ILPACXUMAOYXCL-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 136.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.81
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide?

The IUPAC name of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide (CID 91055585) is N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide.

What is the SMILES notation for N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide?

The canonical SMILES for N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide is [H]/N=C(CNC(=O)c1ccc(C(CCC(C)(C)C)N2C(=O)C(c3cccc(C(F)(F)F)c3)=NC2(C)CCC(C)C(C)(C)C)cc1)\N=N\N.

What is the InChIKey of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide?

The InChIKey is ILPACXUMAOYXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48F3N7O2/c1-22(33(5,6)7)16-19-34(8)42-29(25-10-9-11-26(20-25)35(36,37)38)31(47)45(34)27(17-18-32(2,3)4)23-12-14-24(15-13-23)30(46)41-21-28(39)43-44-40/h9-15,20,22,27H,16-19,21H2,1-8H3,(H,41,46)(H3,39,40,43).

What are the key properties of N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide?

N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide has a molecular weight of 655.81 g/mol, XLogP of 8.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(aminodiazenyl)-2-iminoethyl]-4-[4,4-dimethyl-1-[2-methyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-2-(3,4,4-trimethylpentyl)imidazol-1-yl]pentyl]benzamide is sourced from PubChem (CID 91055585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).