3-{[4-(Morpholin-4-yl)phenyl]amino}-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione , CAS No.355115-32-1

CAS: 355115-32-1 Cat. No.: M988385 Peso molecular: 419.400

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1COCCN1C2=CC=C(C=C2)NC3CC(=O)N(C3=O)C4=CC=CC(=C4)C(F)(F)F
• IUPAC Name: 3-(4-morpholin-4-ylanilino)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• InChIKey: ZQUSVGKGNRQLLY-UHFFFAOYSA-N
• INCHI: 1S/C21H20F3N3O3/c22-21(23,24)14-2-1-3-17(12-14)27-19(28)13-18(20(27)29)25-15-4-6-16(7-5-15)26-8-10-30-11-9-26/h1-7,12,18,25H,8-11,13H2
• Peso molecular: 419.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Phenylpyrrolidines Trifluoromethylbenzenes Alpha amino acids and derivatives Aniline and substituted anilines Phenylalkylamines Dialkylarylamines Secondary alkylarylamines Pyrrolidine-2-ones N-substituted carboxylic acid imides Dicarboximides Pyrroles Lactams Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - 2-pyrrolidone - Pyrrolidone - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Dicarboximide - Pyrrolidine - Pyrrole - Amino acid or derivatives - Tertiary amine - Lactam - Oxacycle - Azacycle - Carboxylic acid derivative - Dialkyl ether - Ether - Secondary amine - Amine - Alkyl fluoride - Hydrocarbon derivative - Alkyl halide - Organic oxide - Carbonyl group - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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

Propiedades químicas y físicas

• Peso molecular: 419.400 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 419.146 Da
• Monoisotopic Mass: 419.146 Da
• Topological Polar Surface Area: 61.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 631.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1