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

C22H12Cl3F7N4O — CID 135341665

IUPACN'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
SMILESO=C(NNc1ccnnc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H12Cl3F7N4O/c23-16-6-11(7-17(24)19(16)25)14(21(27,28)29)8-18(26)10-1-2-13(15(5-10)22(30,31)32)20(37)36-35-12-3-4-33-34-9-12/h1-9,14H,(H,33,35)(H,36,37)
InChIKeyKMNGOYBBQWUJPI-UHFFFAOYSA-N
MW587.71 g/mol
LogP7.87
Rot. Bonds6

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

N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341665) has the molecular formula C22H12Cl3F7N4O and a molecular weight of 587.71 g/mol. Its IUPAC name is N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
PubChem CID135341665
Molecular FormulaC22H12Cl3F7N4O
Molecular Weight587.71 g/mol
Exact Mass586.00
IUPAC NameN'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
SMILESO=C(NNc1ccnnc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H12Cl3F7N4O/c23-16-6-11(7-17(24)19(16)25)14(21(27,28)29)8-18(26)10-1-2-13(15(5-10)22(30,31)32)20(37)36-35-12-3-4-33-34-9-12/h1-9,14H,(H,33,35)(H,36,37)
InChIKeyKMNGOYBBQWUJPI-UHFFFAOYSA-N
XLogP7.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-pyridin-4-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341488
N'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341478
N'-(5-chloro-2-pyridinyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341639
N'-(2,3,5,6-tetrachloro-4-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341700
N'-(4-cyanophenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341496
N'-(4-methoxyphenyl)-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341593
4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide
CID 135341669
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N'-[4-(trifluoromethyl)pyrimidin-2-yl]benzohydrazide
CID 135341484
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)-N'-[6-(trifluoromethyl)-2-pyridinyl]benzohydrazide
CID 135341650
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
N'-(2-fluorophenyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341605

Frequently Asked Questions

What is the IUPAC name of N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide (CID 135341665) is N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is O=C(NNc1ccnnc1)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'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
The InChIKey is KMNGOYBBQWUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl3F7N4O/c23-16-6-11(7-17(24)19(16)25)14(21(27,28)29)8-18(26)10-1-2-13(15(5-10)22(30,31)32)20(37)36-35-12-3-4-33-34-9-12/h1-9,14H,(H,33,35)(H,36,37).
What are the key properties of N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide?
N'-pyridazin-4-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 7.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).