N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide

C25H21BrF6N8O2 — CID 143077365

About N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide (PubChem CID 143077365) has the molecular formula C25H21BrF6N8O2 and a molecular weight of 659.39 g/mol. Its IUPAC name is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
• PubChem CID: 143077365
• Molecular Formula: C25H21BrF6N8O2
• Molecular Weight: 659.39 g/mol
• Exact Mass: 658.09
• IUPAC Name: N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide
• SMILES: Cn1/c(=N\c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)N/C(=N/N)NN)cc2)c2cc(C(F)(F)F)cc(Br)c21
• InChI: InChI=1S/C25H21BrF6N8O2/c1-39-20-18(26)10-15(24(27,28)29)11-19(20)40(23(39)35-16-6-8-17(9-7-16)42-25(30,31)32)12-13-2-4-14(5-3-13)21(41)36-22(37-33)38-34/h2-11H,12,33-34H2,1H3,(H2,36,37,38,41)/b35-23+
• InChIKey: BKWLAJBUDOJWRM-QCFMCPCVSA-N
• XLogP: 4.36
• TPSA: 136.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.39
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide?

The IUPAC name of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide (CID 143077365) is N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide.

What is the SMILES notation for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide?

The canonical SMILES for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide is Cn1/c(=N\c2ccc(OC(F)(F)F)cc2)n(Cc2ccc(C(=O)N/C(=N/N)NN)cc2)c2cc(C(F)(F)F)cc(Br)c21.

What is the InChIKey of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide?

The InChIKey is BKWLAJBUDOJWRM-QCFMCPCVSA-N. The full InChI is InChI=1S/C25H21BrF6N8O2/c1-39-20-18(26)10-15(24(27,28)29)11-19(20)40(23(39)35-16-6-8-17(9-7-16)42-25(30,31)32)12-13-2-4-14(5-3-13)21(41)36-22(37-33)38-34/h2-11H,12,33-34H2,1H3,(H2,36,37,38,41)/b35-23+.

What are the key properties of N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide?

N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide has a molecular weight of 659.39 g/mol, XLogP of 4.36, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-N-aminocarbamohydrazonoyl]-4-[[4-bromo-3-methyl-2-[4-(trifluoromethoxy)phenyl]imino-6-(trifluoromethyl)benzimidazol-1-yl]methyl]benzamide is sourced from PubChem (CID 143077365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).