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

C21H13Cl3F4N4O — CID 135348292

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

2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (PubChem CID 135348292) has the molecular formula C21H13Cl3F4N4O and a molecular weight of 519.71 g/mol. Its IUPAC name is 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

Molecular Properties

• Compound Name: 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
• PubChem CID: 135348292
• Molecular Formula: C21H13Cl3F4N4O
• Molecular Weight: 519.71 g/mol
• Exact Mass: 518.01
• IUPAC Name: 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide
• SMILES: NNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1-c1ncccn1
• InChI: InChI=1S/C21H13Cl3F4N4O/c22-15-7-11(8-16(23)18(15)24)14(21(26,27)28)9-17(25)10-2-3-12(20(33)32-29)13(6-10)19-30-4-1-5-31-19/h1-9,14H,29H2,(H,32,33)/b17-9-
• InChIKey: GHXYFDJTBULLSF-MFOYZWKCSA-N
• XLogP: 6.36
• TPSA: 80.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.71
LogP ≤ 5	6.36
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 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide?

The IUPAC name of 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide (CID 135348292) is 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide.

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

The canonical SMILES for 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is NNC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1-c1ncccn1.

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

The InChIKey is GHXYFDJTBULLSF-MFOYZWKCSA-N. The full InChI is InChI=1S/C21H13Cl3F4N4O/c22-15-7-11(8-16(23)18(15)24)14(21(26,27)28)9-17(25)10-2-3-12(20(33)32-29)13(6-10)19-30-4-1-5-31-19/h1-9,14H,29H2,(H,32,33)/b17-9-.

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

2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide has a molecular weight of 519.71 g/mol, XLogP of 6.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pyrimidin-2-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzohydrazide is sourced from PubChem (CID 135348292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).