4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide

C23H15BrClF7N4O — CID 135341329

About 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide

4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341329) has the molecular formula C23H15BrClF7N4O and a molecular weight of 611.74 g/mol. Its IUPAC name is 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

• Compound Name: 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide
• PubChem CID: 135341329
• Molecular Formula: C23H15BrClF7N4O
• Molecular Weight: 611.74 g/mol
• Exact Mass: 610.00
• IUPAC Name: 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide
• SMILES: CN(NC(=O)c1ccc(C(F)=CC(c2ccc(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ncccn1
• InChI: InChI=1S/C23H15BrClF7N4O/c1-36(21-33-7-2-8-34-21)35-20(37)14-5-3-13(9-16(14)23(30,31)32)19(26)11-15(22(27,28)29)12-4-6-17(24)18(25)10-12/h2-11,15H,1H3,(H,35,37)
• InChIKey: JGNCDUJTWNAMOI-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 58.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?

The IUPAC name of 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide (CID 135341329) is 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide.

What is the SMILES notation for 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?

The canonical SMILES for 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide is CN(NC(=O)c1ccc(C(F)=CC(c2ccc(Br)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F)c1ncccn1.

What is the InChIKey of 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?

The InChIKey is JGNCDUJTWNAMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrClF7N4O/c1-36(21-33-7-2-8-34-21)35-20(37)14-5-3-13(9-16(14)23(30,31)32)19(26)11-15(22(27,28)29)12-4-6-17(24)18(25)10-12/h2-11,15H,1H3,(H,35,37).

What are the key properties of 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?

4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide has a molecular weight of 611.74 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-bromo-3-chlorophenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-methyl-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).