Clopimozide , CAS No.53179-12-7

CAS: 53179-12-7 Cat. No.: C1356214 분자식: C₂₈H₂₈ClF₂N₃O 분자량: 496

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작업 유형

ANTAGONIST

이름과 식별자

• 정식 스마일: C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F
• IUPAC Name: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-6-chloro-1H-benzimidazol-2-one
• InChIKey: JCZYXTVBWHAWLL-UHFFFAOYSA-N
• INCHI: 1S/C28H28ClF2N3O/c29-21-7-12-27-26(18-21)32-28(35)34(27)24-13-16-33(17-14-24)15-1-2-25(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24-25H,1-2,13-17H2,(H,32,35)
• 분자량: 496

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Phenylbutylamines Benzimidazoles Aralkylamines Fluorobenzenes Piperidines Aryl chlorides Aryl fluorides N-substituted imidazoles Heteroaromatic compounds Ureas Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Diphenylmethane - Phenylbutylamine - Benzimidazole - Halobenzene - Fluorobenzene - Aralkylamine - Aryl fluoride - N-substituted imidazole - Piperidine - Aryl chloride - Aryl halide - Imidazole - Heteroaromatic compound - Azole - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

화학 및 물리적 특성

• 분자량: 496.000 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 495.189 Da
• Monoisotopic Mass: 495.189 Da
• Topological Polar Surface Area: 35.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 668.000
• 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