4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide

C21H20Cl2F3N3O2 — CID 134217732

IUPAC4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
SMILESCNNC(=O)CNC(=O)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H20Cl2F3N3O2/c1-12-7-13(3-5-17(12)20(31)28-11-19(30)29-27-2)4-6-18(21(24,25)26)14-8-15(22)10-16(23)9-14/h3-10,18,27H,11H2,1-2H3,(H,28,31)(H,29,30)/b6-4+
InChIKeyFDVVXZNVESVUCT-GQCTYLIASA-N
MW474.31 g/mol
LogP4.64
Rot. Bonds7

About 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide

4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide (PubChem CID 134217732) has the molecular formula C21H20Cl2F3N3O2 and a molecular weight of 474.31 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
PubChem CID134217732
Molecular FormulaC21H20Cl2F3N3O2
Molecular Weight474.31 g/mol
Exact Mass473.09
IUPAC Name4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
SMILESCNNC(=O)CNC(=O)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H20Cl2F3N3O2/c1-12-7-13(3-5-17(12)20(31)28-11-19(30)29-27-2)4-6-18(21(24,25)26)14-8-15(22)10-16(23)9-14/h3-10,18,27H,11H2,1-2H3,(H,28,31)(H,29,30)/b6-4+
InChIKeyFDVVXZNVESVUCT-GQCTYLIASA-N
XLogP4.64
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.31
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226554
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-N-[(2-fluorophenyl)methyl]-2-methylbenzamide
CID 89309758
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309791
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
2-methyl-N-[2-sulfanylidene-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123843956
N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 134217596
N-(1,3-benzothiazol-2-ylmethyl)-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 89309793
N'-[5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-5-oxopentanoyl]cyclopropanecarbohydrazide
CID 134217731
2-chloro-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123166899
2-chloro-N-[2-(1,1,1,3,3,3-hexafluoropropan-2-ylamino)-2-oxoethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90226599
1-[[2-methyl-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzoyl]amino]-3-(2,2,2-trifluoroethyl)urea
CID 90227115
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[1-(6-methyl-3-pyridinyl)ethyl]benzamide
CID 144653212

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide (CID 134217732) is 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide is CNNC(=O)CNC(=O)c1ccc(/C=C/C(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide?
The InChIKey is FDVVXZNVESVUCT-GQCTYLIASA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O2/c1-12-7-13(3-5-17(12)20(31)28-11-19(30)29-27-2)4-6-18(21(24,25)26)14-8-15(22)10-16(23)9-14/h3-10,18,27H,11H2,1-2H3,(H,28,31)(H,29,30)/b6-4+.
What are the key properties of 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide?
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide has a molecular weight of 474.31 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 134217732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).