4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

C22H21F6NO — CID 134217705

IUPAC4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCC(F)(F)F)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C22H21F6NO/c1-13-8-14(2)10-17(9-13)19(22(26,27)28)7-5-16-4-6-18(15(3)11-16)20(30)29-12-21(23,24)25/h4-11,19H,12H2,1-3H3,(H,29,30)/b7-5+
InChIKeyGIASFCJIARGDBJ-FNORWQNLSA-N
MW429.40 g/mol
LogP6.26
Rot. Bonds5

About 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide

4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 134217705) has the molecular formula C22H21F6NO and a molecular weight of 429.40 g/mol. Its IUPAC name is 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID134217705
Molecular FormulaC22H21F6NO
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Name4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCC(F)(F)F)c(C)c2)C(F)(F)F)c1
InChIInChI=1S/C22H21F6NO/c1-13-8-14(2)10-17(9-13)19(22(26,27)28)7-5-16-4-6-18(15(3)11-16)20(30)29-12-21(23,24)25/h4-11,19H,12H2,1-3H3,(H,29,30)/b7-5+
InChIKeyGIASFCJIARGDBJ-FNORWQNLSA-N
XLogP6.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 134217596
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide
CID 144653302
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
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
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamothioyl)cyclopropyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 90227033
2-methyl-N-[1-(2,2,2-trifluoroethylcarbamoyl)cyclobutyl]-4-[4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 123674775
2-methyl-N-(pyrimidin-5-ylmethyl)-4-[(E)-4,4,4-trifluoro-3-(3-methyl-5-propylphenyl)but-1-enyl]benzamide
CID 144653520
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732
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
(2S)-4-[4-[(E)-3-(3,5-dibromophenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]-2-methyl-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 147844038
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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide (CID 134217705) is 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is Cc1cc(C)cc(C(/C=C/c2ccc(C(=O)NCC(F)(F)F)c(C)c2)C(F)(F)F)c1.
What is the InChIKey of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is GIASFCJIARGDBJ-FNORWQNLSA-N. The full InChI is InChI=1S/C22H21F6NO/c1-13-8-14(2)10-17(9-13)19(22(26,27)28)7-5-16-4-6-18(15(3)11-16)20(30)29-12-21(23,24)25/h4-11,19H,12H2,1-3H3,(H,29,30)/b7-5+.
What are the key properties of 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide?
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 429.40 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 134217705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).