N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

C23H12Cl4F7N3O — CID 135341478

About N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide

N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341478) has the molecular formula C23H12Cl4F7N3O and a molecular weight of 621.17 g/mol. Its IUPAC name is N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

• Compound Name: N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• PubChem CID: 135341478
• Molecular Formula: C23H12Cl4F7N3O
• Molecular Weight: 621.17 g/mol
• Exact Mass: 618.96
• IUPAC Name: N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
• SMILES: O=C(NNc1ccc(Cl)nc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
• InChI: InChI=1S/C23H12Cl4F7N3O/c24-16-6-11(7-17(25)20(16)27)14(22(29,30)31)8-18(28)10-1-3-13(15(5-10)23(32,33)34)21(38)37-36-12-2-4-19(26)35-9-12/h1-9,14,36H,(H,37,38)
• InChIKey: YZULSOPTAQFJNF-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.17
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The IUPAC name of N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135341478) is N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

What is the SMILES notation for N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The canonical SMILES for N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is O=C(NNc1ccc(Cl)nc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.

What is the InChIKey of N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

The InChIKey is YZULSOPTAQFJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl4F7N3O/c24-16-6-11(7-17(25)20(16)27)14(22(29,30)31)8-18(28)10-1-3-13(15(5-10)23(32,33)34)21(38)37-36-12-2-4-19(26)35-9-12/h1-9,14,36H,(H,37,38).

What are the key properties of N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?

N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide has a molecular weight of 621.17 g/mol, XLogP of 9.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).