4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide

C24H15Cl2F7N4O — CID 135341333

IUPAC4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide
SMILESC=Cc1cc(C(C=C(F)c2ccc(C(=O)NNc3ncccn3)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C24H15Cl2F7N4O/c1-2-12-8-14(10-18(25)20(12)26)16(23(28,29)30)11-19(27)13-4-5-15(17(9-13)24(31,32)33)21(38)36-37-22-34-6-3-7-35-22/h2-11,16H,1H2,(H,36,38)(H,34,35,37)
InChIKeyQNBNGBUTYIBNCV-UHFFFAOYSA-N
MW579.30 g/mol
LogP7.86
Rot. Bonds7

About 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide

4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide (PubChem CID 135341333) has the molecular formula C24H15Cl2F7N4O and a molecular weight of 579.30 g/mol. Its IUPAC name is 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound Name4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide
PubChem CID135341333
Molecular FormulaC24H15Cl2F7N4O
Molecular Weight579.30 g/mol
Exact Mass578.05
IUPAC Name4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide
SMILESC=Cc1cc(C(C=C(F)c2ccc(C(=O)NNc3ncccn3)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl
InChIInChI=1S/C24H15Cl2F7N4O/c1-2-12-8-14(10-18(25)20(12)26)16(23(28,29)30)11-19(27)13-4-5-15(17(9-13)24(31,32)33)21(38)36-37-22-34-6-3-7-35-22/h2-11,16H,1H2,(H,36,38)(H,34,35,37)
InChIKeyQNBNGBUTYIBNCV-UHFFFAOYSA-N
XLogP7.86
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.30
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?
The IUPAC name of 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide (CID 135341333) is 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?
The canonical SMILES for 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide is C=Cc1cc(C(C=C(F)c2ccc(C(=O)NNc3ncccn3)c(C(F)(F)F)c2)C(F)(F)F)cc(Cl)c1Cl.
What is the InChIKey of 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?
The InChIKey is QNBNGBUTYIBNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F7N4O/c1-2-12-8-14(10-18(25)20(12)26)16(23(28,29)30)11-19(27)13-4-5-15(17(9-13)24(31,32)33)21(38)36-37-22-34-6-3-7-35-22/h2-11,16H,1H2,(H,36,38)(H,34,35,37).
What are the key properties of 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide?
4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide has a molecular weight of 579.30 g/mol, XLogP of 7.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dichloro-5-ethenylphenyl)-1,4,4,4-tetrafluorobut-1-enyl]-N'-pyrimidin-2-yl-2-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 135341333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).