Casopitant mesylate , CAS No.414910-30-8

CAS: 414910-30-8 Cat. No.: C340305 Fórmula: C₃₁H₃₉F₇N₄O₅S Peso molecular: 712.72 Número CE: 638-762-7 PubChem CID: 11686295

Synonyms

(2R,4S)-4-(4-Acetylpiperazin-1-yl)-N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide methanesulfonate | YRFKYVWDPCOSTE-REWBLLDVSA-N | MS-31206 | 1-PIPERIDINECARBOXAMIDE, 4-(4-ACETYL-1-PIPERAZINYL

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Casopitant Mesylate is a novel tachykinin NK1 receptor antagonist.

Specifications

Sinónimos

(2R,4S)-4-(4-Acetylpiperazin-1-yl)-N-((1R)-1-(3,5-bis(trifluoromethyl)phenyl)ethyl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide methanesulfonate | YRFKYVWDPCOSTE-REWBLLDVSA-N | MS-31206 | 1-PIPERIDINECARBOXAMIDE, 4-(4-ACETYL-1-PIPERAZINYL

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

ANTAGONIST

Nomes e identificadores

Sorrisos canónicos

CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C.CS(=O)(=O)O

IUPAC Name

(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide;methanesulfonic acid

InChIKey

YRFKYVWDPCOSTE-REWBLLDVSA-N

INCHI

1S/C30H35F7N4O2.CH4O3S/c1-18-13-24(31)5-6-26(18)27-17-25(40-11-9-39(10-12-40)20(3)42)7-8-41(27)28(43)38(4)19(2)21-14-22(29(32,33)34)16-23(15-21)30(35,36)37;1-5(2,3)4/h5-6,13-16,19,25,27H,7-12,17H2,1-4H3;1H3,(H,2,3,4)/t19-,25+,27-;/m1./s1

SMILES isoméricas

CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN(CC4)C(=O)C.CS(=O)(=O)O

PubChem CID

11686295

Peso molecular

712.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Trifluoromethylbenzenes Piperidinecarboxamides Aminopiperidines Aralkylamines Fluorobenzenes N-alkylpiperazines Toluenes Aryl fluorides Organosulfonic acids Methanesulfonates Alkanesulfonic acids Sulfonyls Tertiary carboxylic acid amides Acetamides Amino acids and derivatives Ureas Trialkylamines Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Phenylpiperidine - Trifluoromethylbenzene - 1-piperidinecarboxamide - Piperidinecarboxamide - 4-aminopiperidine - Toluene - Halobenzene - Aralkylamine - Fluorobenzene - N-alkylpiperazine - Aryl fluoride - Piperazine - Aryl halide - Monocyclic benzene moiety - 1,4-diazinane - Benzenoid - Sulfonyl - Organosulfonic acid - Methanesulfonate - Tertiary carboxylic acid amide - Organic sulfonic acid or derivatives - Acetamide - Organosulfonic acid or derivatives - Alkanesulfonic acid - Amino acid or derivatives - Carboxamide group - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Alkyl fluoride - Amine - Alkyl halide - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to 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

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Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 712.700 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 4
• Exact Mass: 712.253 Da
• Monoisotopic Mass: 712.253 Da
• Topological Polar Surface Area: 110.000 Ų
• Heavy Atom Count: 48
• Formal Charge: 0
• Complexity: 1040.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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: 2

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