3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

C22H12Cl3F7N4O — CID 135348350

About 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135348350) has the molecular formula C22H12Cl3F7N4O and a molecular weight of 587.71 g/mol. Its IUPAC name is 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

• Compound Name: 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• PubChem CID: 135348350
• Molecular Formula: C22H12Cl3F7N4O
• Molecular Weight: 587.71 g/mol
• Exact Mass: 586.00
• IUPAC Name: 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• SMILES: NNC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c(-c2cncnc2)c1C(F)(F)F
• InChI: InChI=1S/C22H12Cl3F7N4O/c23-14-3-9(4-15(24)19(14)25)13(21(27,28)29)5-16(26)11-1-2-12(20(37)36-33)18(22(30,31)32)17(11)10-6-34-8-35-7-10/h1-8,13H,33H2,(H,36,37)
• InChIKey: FUWPFBYAWGRQFC-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.71
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135348350) is 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

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

The canonical SMILES for 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is NNC(=O)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c(-c2cncnc2)c1C(F)(F)F.

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

The InChIKey is FUWPFBYAWGRQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3F7N4O/c23-14-3-9(4-15(24)19(14)25)13(21(27,28)29)5-16(26)11-1-2-12(20(37)36-33)18(22(30,31)32)17(11)10-6-34-8-35-7-10/h1-8,13H,33H2,(H,36,37).

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

3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide has a molecular weight of 587.71 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-pyrimidin-5-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135348350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).