2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide

C17H22F3N3O3 — CID 59776790

IUPAC2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESCOC(CN(c1ccc(C#N)c(C(F)(F)F)c1)C(C)C(=O)N(C)C)OC
InChIInChI=1S/C17H22F3N3O3/c1-11(16(24)22(2)3)23(10-15(25-4)26-5)13-7-6-12(9-21)14(8-13)17(18,19)20/h6-8,11,15H,10H2,1-5H3
InChIKeyWVJSDVGXRQMITI-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.48
Rot. Bonds7

About 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide

2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (PubChem CID 59776790) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
PubChem CID59776790
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESCOC(CN(c1ccc(C#N)c(C(F)(F)F)c1)C(C)C(=O)N(C)C)OC
InChIInChI=1S/C17H22F3N3O3/c1-11(16(24)22(2)3)23(10-15(25-4)26-5)13-7-6-12(9-21)14(8-13)17(18,19)20/h6-8,11,15H,10H2,1-5H3
InChIKeyWVJSDVGXRQMITI-UHFFFAOYSA-N
XLogP2.48
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
(2S)-2-[4-cyano-N-(cyclopropylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 68583815
2-[4-cyano-N-(furan-2-ylmethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 11959900
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-N,N-dimethylpropanamide
CID 87696705
(2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]-N-ethyl-N-methylpropanamide
CID 87746078
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
(2S,3S)-2-[4-cyano-N-(2-methylprop-2-enyl)-3-(trifluoromethyl)anilino]-N,N,3-trimethylpentanamide
CID 11959231
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]propanamide
CID 11268213
2-[N-benzyl-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960181
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]propanoic acid
CID 87696939
2-[N-[(2-chlorophenyl)methyl]-4-cyano-3-(trifluoromethyl)anilino]-N,N-dimethylbutanamide
CID 11960002

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (CID 59776790) is 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is COC(CN(c1ccc(C#N)c(C(F)(F)F)c1)C(C)C(=O)N(C)C)OC.
What is the InChIKey of 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The InChIKey is WVJSDVGXRQMITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-11(16(24)22(2)3)23(10-15(25-4)26-5)13-7-6-12(9-21)14(8-13)17(18,19)20/h6-8,11,15H,10H2,1-5H3.
What are the key properties of 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide has a molecular weight of 373.38 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-N-(2,2-dimethoxyethyl)-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 59776790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).