N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

C25H18Cl3F7N4O — CID 135341574

About N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341574) has the molecular formula C25H18Cl3F7N4O and a molecular weight of 629.79 g/mol. Its IUPAC name is N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• PubChem CID: 135341574
• Molecular Formula: C25H18Cl3F7N4O
• Molecular Weight: 629.79 g/mol
• Exact Mass: 628.04
• IUPAC Name: N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• SMILES: CCc1cnc(N(C)NC(=O)c2ccc(C(F)=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)nc1
• InChI: InChI=1S/C25H18Cl3F7N4O/c1-3-12-10-36-23(37-11-12)39(2)38-22(40)15-5-4-13(6-17(15)25(33,34)35)20(29)9-16(24(30,31)32)14-7-18(26)21(28)19(27)8-14/h4-11,16H,3H2,1-2H3,(H,38,40)
• InChIKey: YUNWGUIECRKELI-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.79
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The IUPAC name of N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135341574) is N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

What is the SMILES notation for N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The canonical SMILES for N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is CCc1cnc(N(C)NC(=O)c2ccc(C(F)=CC(c3cc(Cl)c(Cl)c(Cl)c3)C(F)(F)F)cc2C(F)(F)F)nc1.

What is the InChIKey of N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The InChIKey is YUNWGUIECRKELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl3F7N4O/c1-3-12-10-36-23(37-11-12)39(2)38-22(40)15-5-4-13(6-17(15)25(33,34)35)20(29)9-16(24(30,31)32)14-7-18(26)21(28)19(27)8-14/h4-11,16H,3H2,1-2H3,(H,38,40).

What are the key properties of N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide has a molecular weight of 629.79 g/mol, XLogP of 8.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-ethylpyrimidin-2-yl)-N'-methyl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).