N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide

C21H19F3N4O3 — CID 6904886

IUPACN-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)/C=N/OCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N4O3/c1-15-6-8-17(9-7-15)27-19(29)13-26-31-14-20(30)28(11-3-10-25)18-5-2-4-16(12-18)21(22,23)24/h2,4-9,12-13H,3,11,14H2,1H3,(H,27,29)/b26-13+
InChIKeyWDKITFPJGRAJEN-LGJNPRDNSA-N
MW432.40 g/mol
LogP3.90
Rot. Bonds8

About N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide

N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 6904886) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID6904886
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC NameN-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(NC(=O)/C=N/OCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N4O3/c1-15-6-8-17(9-7-15)27-19(29)13-26-31-14-20(30)28(11-3-10-25)18-5-2-4-16(12-18)21(22,23)24/h2,4-9,12-13H,3,11,14H2,1H3,(H,27,29)/b26-13+
InChIKeyWDKITFPJGRAJEN-LGJNPRDNSA-N
XLogP3.90
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxyacetamide
CID 6904540
N-(2-cyanoethyl)-2-(2,4-dibromophenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2485620
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
2-[(Z)-(4-methylphenyl)methylideneamino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7705192
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
3-[N-(2-methoxyacetyl)-3-(trifluoromethyl)anilino]propanoic acid
CID 82321756
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
N-(2-cyanoethyl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2469179
N-methyl-3-[[2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetyl]amino]benzamide
CID 24581644
(2Z)-N-(4-chlorophenyl)-2-[(4-cyanophenyl)methyl-[3-(trifluoromethyl)phenyl]hydrazinylidene]acetamide
CID 58765059
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethoxy]imino-N-[3-(trifluoromethyl)phenyl]acetamide
CID 3456323
N-cyclohexyl-2-[N-[2-[(R)-[2-(4-methylanilino)-2-oxoethyl]sulfinyl]acetyl]-3-(trifluoromethyl)anilino]acetamide
CID 98097390

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide (CID 6904886) is N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(NC(=O)/C=N/OCC(=O)N(CCC#N)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is WDKITFPJGRAJEN-LGJNPRDNSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c1-15-6-8-17(9-7-15)27-19(29)13-26-31-14-20(30)28(11-3-10-25)18-5-2-4-16(12-18)21(22,23)24/h2,4-9,12-13H,3,11,14H2,1H3,(H,27,29)/b26-13+.
What are the key properties of N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide?
N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 432.40 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[(E)-[2-(4-methylanilino)-2-oxoethylidene]amino]oxy-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 6904886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).