N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide

C24H25F3N2OS — CID 10072257

IUPACN-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)N/C(=C(/C#N)c1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C24H25F3N2OS/c1-14-7-9-17(15(2)11-14)19(13-28)21(23(3,4)5)29-22(30)18-10-8-16(24(25,26)27)12-20(18)31-6/h7-12H,1-6H3,(H,29,30)/b21-19-
InChIKeyQLKBQPGUWUJTDN-VZCXRCSSSA-N
MW446.54 g/mol
LogP6.75
Rot. Bonds4

About N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide

N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide (PubChem CID 10072257) has the molecular formula C24H25F3N2OS and a molecular weight of 446.54 g/mol. Its IUPAC name is N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
PubChem CID10072257
Molecular FormulaC24H25F3N2OS
Molecular Weight446.54 g/mol
Exact Mass446.16
IUPAC NameN-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide
SMILESCSc1cc(C(F)(F)F)ccc1C(=O)N/C(=C(/C#N)c1ccc(C)cc1C)C(C)(C)C
InChIInChI=1S/C24H25F3N2OS/c1-14-7-9-17(15(2)11-14)19(13-28)21(23(3,4)5)29-22(30)18-10-8-16(24(25,26)27)12-20(18)31-6/h7-12H,1-6H3,(H,29,30)/b21-19-
InChIKeyQLKBQPGUWUJTDN-VZCXRCSSSA-N
XLogP6.75
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide (CID 10072257) is N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide is CSc1cc(C(F)(F)F)ccc1C(=O)N/C(=C(/C#N)c1ccc(C)cc1C)C(C)(C)C.
What is the InChIKey of N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
The InChIKey is QLKBQPGUWUJTDN-VZCXRCSSSA-N. The full InChI is InChI=1S/C24H25F3N2OS/c1-14-7-9-17(15(2)11-14)19(13-28)21(23(3,4)5)29-22(30)18-10-8-16(24(25,26)27)12-20(18)31-6/h7-12H,1-6H3,(H,29,30)/b21-19-.
What are the key properties of N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide?
N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide has a molecular weight of 446.54 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-cyano-1-(2,4-dimethylphenyl)-3,3-dimethylbut-1-en-2-yl]-2-methylsulfanyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 10072257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).