Darapladib-impurity , CAS No.1389264-17-8

CAS: 1389264-17-8 Cat. No.: D167162 Summenformel: C₃₆H₃₈F₄N₄O₂S Molekulargewicht: 666.8

Storage

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Shipped In

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Specifications

Storage

Room temperature

Verschickt in

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Namen und Kennungen

• Kanonisches Lächeln: CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)COC3=NC(=NC4=C3CCC4)SCC5=CC=C(C=C5)F
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-[[2-[(4-fluorophenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]oxy]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• InChIKey: KELIVYXNVITYCV-UHFFFAOYSA-N
• INCHI: 1S/C36H38F4N4O2S/c1-3-43(4-2)20-21-44(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-46-34-31-6-5-7-32(31)41-35(42-34)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3
• Isomere SMILES: CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)COC3=NC(=NC4=C3CCC4)SCC5=CC=C(C=C5)F
• Molekulargewicht: 666.8
• Reaxy-Rn: 32343164
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32343164&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Trifluoromethylbenzenes Alkyl aryl ethers Alkylarylthioethers Fluorobenzenes Aryl fluorides Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Sulfenyl compounds Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Trifluoromethylbenzene - Aryl thioether - Alkyl aryl ether - Halobenzene - Fluorobenzene - Alkylarylthioether - Aryl fluoride - Aryl halide - Pyrimidine - Tertiary carboxylic acid amide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Sulfenyl compound - Thioether - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organosulfur compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 666.800 g/mol
• XLogP3: 7.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 14
• Exact Mass: 666.265 Da
• Monoisotopic Mass: 666.265 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 47
• Formal Charge: 0
• Complexity: 934.000
• 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