N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide

C23H23F3N2O — CID 59073065

IUPACN-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(C)cc(/C(C#N)=C(/NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)c1
InChIInChI=1S/C23H23F3N2O/c1-14-10-15(2)12-16(11-14)18(13-27)20(22(3,4)5)28-21(29)17-8-6-7-9-19(17)23(24,25)26/h6-12H,1-5H3,(H,28,29)/b20-18+
InChIKeyICHLZJPXXROYOA-CZIZESTLSA-N
MW400.44 g/mol
LogP6.03
Rot. Bonds3

About N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide

N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 59073065) has the molecular formula C23H23F3N2O and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID59073065
Molecular FormulaC23H23F3N2O
Molecular Weight400.44 g/mol
Exact Mass400.18
IUPAC NameN-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(C)cc(/C(C#N)=C(/NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)c1
InChIInChI=1S/C23H23F3N2O/c1-14-10-15(2)12-16(11-14)18(13-27)20(22(3,4)5)28-21(29)17-8-6-7-9-19(17)23(24,25)26/h6-12H,1-5H3,(H,28,29)/b20-18+
InChIKeyICHLZJPXXROYOA-CZIZESTLSA-N
XLogP6.03
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,2,3-benzothiadiazole-7-carboxamide
CID 91251521
N-[(E)-1-cyano-3,3-dimethyl-1-phenylbut-1-en-2-yl]-2,3-dimethylbenzamide
CID 59073059
N-[(E)-1-cyano-3,3-dimethyl-1-(4-phenylphenyl)but-1-en-2-yl]-1-methyl-4-(trifluoromethyl)pyrrole-3-carboxamide
CID 10049485
N-[(E)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-1,3-benzodioxole-5-carboxamide
CID 10022411
N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
CID 10072257
2-(trifluoromethyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 7899789
N-methyl-2-(trifluoromethyl)benzamide
CID 4216112
(3-methylphenyl)-[2-(trifluoromethyl)phenyl]methanone
CID 55120964
N-(2-cyanophenyl)-2-(trifluoromethyl)benzamide
CID 24695576
N-(3-methylphenyl)-2-(trifluoromethyl)benzamide
CID 846758
[(E)-2-(4-tert-butylphenyl)-2-cyano-1-[2-(trifluoromethyl)phenyl]ethenoxy]methyl 2,2-dimethylpropanoate
CID 155630954
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide (CID 59073065) is N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide is Cc1cc(C)cc(/C(C#N)=C(/NC(=O)c2ccccc2C(F)(F)F)C(C)(C)C)c1.
What is the InChIKey of N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ICHLZJPXXROYOA-CZIZESTLSA-N. The full InChI is InChI=1S/C23H23F3N2O/c1-14-10-15(2)12-16(11-14)18(13-27)20(22(3,4)5)28-21(29)17-8-6-7-9-19(17)23(24,25)26/h6-12H,1-5H3,(H,28,29)/b20-18+.
What are the key properties of N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide?
N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 400.44 g/mol, XLogP of 6.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-cyano-1-(3,5-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 59073065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).