4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide

C20H10Cl3F7N4O — CID 135341669

IUPAC4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H10Cl3F7N4O/c21-14-4-10(5-15(22)17(14)23)12(19(25,26)27)6-16(24)9-1-2-11(13(3-9)20(28,29)30)18(35)33-34-7-31-32-8-34/h1-8,12H,(H,33,35)
InChIKeyVDYSLKZHFSHJEG-UHFFFAOYSA-N
MW561.67 g/mol
LogP7.30
Rot. Bonds5

About 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide

4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide (PubChem CID 135341669) has the molecular formula C20H10Cl3F7N4O and a molecular weight of 561.67 g/mol. Its IUPAC name is 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide
PubChem CID135341669
Molecular FormulaC20H10Cl3F7N4O
Molecular Weight561.67 g/mol
Exact Mass559.98
IUPAC Name4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide
SMILESO=C(Nn1cnnc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C20H10Cl3F7N4O/c21-14-4-10(5-15(22)17(14)23)12(19(25,26)27)6-16(24)9-1-2-11(13(3-9)20(28,29)30)18(35)33-34-7-31-32-8-34/h1-8,12H,(H,33,35)
InChIKeyVDYSLKZHFSHJEG-UHFFFAOYSA-N
XLogP7.30
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-pyrrol-1-yl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 135341545
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 130257894
N'-pyridazin-4-yl-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341665
N-cyclopropyl-4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzamide
CID 130238206
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'-(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'-(6-chloro-3-pyridinyl)-4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)benzohydrazide
CID 135341478
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
4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(thietan-3-yl)-2-(trifluoromethyl)benzamide
CID 130238196
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
2-pyrrol-1-yl-1-[4-[(Z)-1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-(trifluoromethyl)phenyl]ethanone
CID 160606081
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

Frequently Asked Questions

What is the IUPAC name of 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide?
The IUPAC name of 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) is 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide is O=C(Nn1cnnc1)c1ccc(C(F)=CC(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide?
The InChIKey is VDYSLKZHFSHJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10Cl3F7N4O/c21-14-4-10(5-15(22)17(14)23)12(19(25,26)27)6-16(24)9-1-2-11(13(3-9)20(28,29)30)18(35)33-34-7-31-32-8-34/h1-8,12H,(H,33,35).
What are the key properties of 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide?
4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide has a molecular weight of 561.67 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4,4,4-tetrafluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-N-(1,2,4-triazol-4-yl)-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 135341669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).