N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide

C25H17F10N5O3 — CID 173497704

About N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide

N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 173497704) has the molecular formula C25H17F10N5O3 and a molecular weight of 625.42 g/mol. Its IUPAC name is N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide
• PubChem CID: 173497704
• Molecular Formula: C25H17F10N5O3
• Molecular Weight: 625.42 g/mol
• Exact Mass: 625.12
• IUPAC Name: N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide
• SMILES: [H]/N=N/C(CC(NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)=NN
• InChI: InChI=1S/C25H17F10N5O3/c26-19-8-7-13(9-18(19)23(27,28)29)21(41)38-22(12-20(39-36)40-37,14-3-1-5-16(10-14)42-24(30,31)32)15-4-2-6-17(11-15)43-25(33,34)35/h1-11,36H,12,37H2,(H,38,41)/b39-36+,40-20?
• InChIKey: ASNPHDBPCIZSEM-WWHTYHQSSA-N
• XLogP: 7.01
• TPSA: 122.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.42
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide (CID 173497704) is N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide is [H]/N=N/C(CC(NC(=O)c1ccc(F)c(C(F)(F)F)c1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)=NN.

What is the InChIKey of N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide?

The InChIKey is ASNPHDBPCIZSEM-WWHTYHQSSA-N. The full InChI is InChI=1S/C25H17F10N5O3/c26-19-8-7-13(9-18(19)23(27,28)29)21(41)38-22(12-20(39-36)40-37,14-3-1-5-16(10-14)42-24(30,31)32)15-4-2-6-17(11-15)43-25(33,34)35/h1-11,36H,12,37H2,(H,38,41)/b39-36+,40-20?.

What are the key properties of N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide?

N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 625.42 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-diazenyl-3-hydrazinylidene-1,1-bis[3-(trifluoromethoxy)phenyl]propyl]-4-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 173497704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).