Defluoro enzalutamide - ≥95% , CAS No.915087-16-0

CAS: 915087-16-0 Cat. No.: D930420 Formula: C₂₁H₁₇F₃N₄O₂S Peso molecolare: 446.45 Numero EC: 857-186-9 PubChem CID: 15951527

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC1(C(=O)N(C(=S)N1C2=CC=C(C=C2)C(=O)NC)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

IUPAC Name

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide

InChIKey

GOTJOTNPYGBVOP-UHFFFAOYSA-N

INCHI

1S/C21H17F3N4O2S/c1-20(2)18(30)27(15-9-6-13(11-25)16(10-15)21(22,23)24)19(31)28(20)14-7-4-12(5-8-14)17(29)26-3/h4-10H,1-3H3,(H,26,29)

Isomeri SMILES

CC1(C(=O)N(C(=S)N1C2=CC=C(C=C2)C(=O)NC)C3=CC(=C(C=C3)C#N)C(F)(F)F)C

PubChem CID

15951527

Peso molecolare

446.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolidines
      • Subclass Imidazolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolidines
• Subclass: Imidazolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylimidazolidines
• Alternative Parents: Trifluoromethylbenzenes Alpha amino acids and derivatives N-phenylthioureas Benzamides Benzonitriles Benzoyl derivatives Imidazolidinones Secondary carboxylic acid amides Thioureas Azacyclic compounds Nitriles Alkyl fluorides Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylimidazolidine - Alpha-amino acid or derivatives - Trifluoromethylbenzene - N-phenylthiourea - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Thiourea - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Carbonitrile - Nitrile - Organooxygen compound - Alkyl halide - Organosulfur compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Cyanide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylimidazolidines. These are polycyclic compounds containing an imidazoline substituted by a phenyl group.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 446.400 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 446.102 Da
• Monoisotopic Mass: 446.102 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 798.000
• 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