Awl-II-38.3 - ≥99% , CAS No.1135205-94-5

CAS: 1135205-94-5 Cat. No.: A986592 Molecular Weight: 469.400

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC(=C2)N3C=C(N=C3)C)C(F)(F)F)NC(=O)C4=CC=NO4
• IUPAC Name: N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1,2-oxazole-5-carboxamide
• InChIKey: IYUFHBXMTTXZBE-UHFFFAOYSA-N
• INCHI: 1S/C23H18F3N5O3/c1-13-3-4-17(10-19(13)30-22(33)20-5-6-28-34-20)29-21(32)15-7-16(23(24,25)26)9-18(8-15)31-11-14(2)27-12-31/h3-12H,1-2H3,(H,29,32)(H,30,33)
• Molecular Weight: 469.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylimidazoles Trifluoromethylbenzenes Benzamides Diaminotoluenes 2-heteroaryl carboxamides Benzoyl derivatives N-substituted imidazoles Isoxazoles Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds Alkyl fluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 1-phenylimidazole - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Diaminotoluene - 2-heteroaryl carboxamide - Benzoyl - Toluene - N-substituted imidazole - Azole - Imidazole - Isoxazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Oxacycle - Organoheterocyclic compound - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organohalogen compound - Organofluoride - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 469.400 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 469.136 Da
• Monoisotopic Mass: 469.136 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 739.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1