N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

Name: N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide
Brand: ChemScene
Availability: InStock
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CAS No. 90357-51-0
Cat. No. CS-0153887
Purity≥98%
MDL No.MFCD08460201

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Type	HazMat Fee
Excepted Quantity	$0.00
FedEx Limited Quantities Ground	$0.00
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N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide|CS-0153887

Structure of 90357-51-0

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General Information

CAS No. 90357-51-0
Cat. No. CS-0153887
Purity ≥98%
MDL No. MFCD08460201
Storage Store at room temperature
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₂H₉F₃N₂O₂
Molecular Weight 270.21
Synonym(s) N-[4-Cyano-3-(trifluoromethyl)phenyl]methacrylamide epoxide
SMILES CC1(C(NC2=CC(C(F)(F)F)=C(C#N)C=C2)=O)CO1

Description

N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide features a trifluoromethyl-substituted aryl group paired with a strained oxirane ring bearing a carboxamide functionality. This configuration enables direct incorporation into bioactive scaffolds, where the electrophilic epoxide facilitates covalent targeting, and the nitrile and trifluoromethyl groups enhance metabolic stability and lipophilicity.

Application

N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide serves as a versatile building block for the synthesis of functionalized heterocycles and bioactive scaffolds. The oxirane moiety enables regioselective ring opening under mild conditions, while the nitrile and trifluoromethyl groups provide enhanced metabolic stability and lipophilic character. This compound exhibits bench stability and facilitates efficient derivatization in medicinal chemistry campaigns, particularly in the development of kinase inhibitors and CNS-targeted molecules.

Synthesis

Route1
- 7722-84-1
- In-stock
  
  90357-53-2
- ~75%
- In-stock
  
  90357-51-0
References
- Thijs, Lambertus; Keltjens, Rolf; Ettema, Gerrit J. B. Patent: US2004/68135 A1, 2004 ; Location in patent: Page 12 ;
Route2
- In-stock
  
  90357-53-2
- ~99%
- In-stock
  
  90357-51-0
References
- Chen, Bang-Chi; Zhao, Rulin; Gove, Stacey; Wang, Bei; Sundeen, Joseph E.; Salvati, Mark E.; Barrish, Joel C. Journal of Organic Chemistry, 2003 , vol. 68, # 26 p. 10181 - 10182
Route3
- 38649-35-3
- 143782-18-7
- ~%
- 627484-44-0
- In-stock
  
  90357-51-0
References
- Tetrahedron Letters, , vol. 54, # 18 p. 2239 - 2242

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS07,GHS08
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302+H312+H332-H315-H319-H341
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 65.42
LogP 2.30448
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Functional Group Cyanide/Nitrile

Building Blocks Functional Group Amide

Building Blocks Skeleton Aliphatic heterocycle compounds Oxane compounds

Building Blocks Skeleton Aromatic ring compounds Benzene compounds

Chemical Biology Pharmaceutical Development and Drug Discovery Research Reagents Building Blocks for Pharmaceutical Ingredients

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N-(4-Cyano-3-(trifluoromethyl)phenyl)-2-methyloxirane-2-carboxamide

CAS No. 90357-51-0

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