tebideutorexant - Moligand™ , CAS No.1637681-55-0

CAS: 1637681-55-0 Cat. No.: T614362 PubChem CID: 139030979

GRADE & PURITY Moligand™

Synonyms

[3-Fluoro-2-(2-pyrimidinyl)phenyl][(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]hept-2-yl-3,3-d2]methanone | Methanone, [3-fluoro-2-(2-pyrimidinyl)phenyl][(1S,4R,6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]hep

Storage

Room temperature

Specifications

Synonyms

[3-Fluoro-2-(2-pyrimidinyl)phenyl][(1S, 4R, 6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]hept-2-yl-3, 3-d2]methanone | Methanone, [3-fluoro-2-(2-pyrimidinyl)phenyl][(1S, 4R, 6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]hep

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: [2H]C1([C@@H]2C[C@H](N1C(=O)C3=C(C(=CC=C3)F)C4=NC=CC=N4)[C@@H](C2)OC5=NC=C(C=C5)C(F)(F)F)[2H]
• IUPAC Name: [(1S,4R,6R)-3,3-dideuterio-6-[5-(trifluoromethyl)pyridin-2-yl]oxy-2-azabicyclo[2.2.1]heptan-2-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
• InChIKey: HUKWIAXQBOHZIX-USKNZQBOSA-N
• INCHI: 1S/C23H18F4N4O2/c24-16-4-1-3-15(20(16)21-28-7-2-8-29-21)22(32)31-12-13-9-17(31)18(10-13)33-19-6-5-14(11-30-19)23(25,26)27/h1-8,11,13,17-18H,9-10,12H2/t13-,17+,18-/m1/s1/i12D2
• Isomeric SMILES: [2H]C1([C@@H]2C[C@H](N1C(=O)C3=C(C(=CC=C3)F)C4=NC=CC=N4)[C@@H](C2)OC5=NC=C(C=C5)C(F)(F)F)[2H]
• PubChem CID: 139030979

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass N-acylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: N-acylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzoylpiperidines
• Alternative Parents: 3-halobenzoic acids and derivatives Benzamides Polyhalopyridines O-alkylpyrimidines N-acylpyrrolidines Benzoyl derivatives Fluorobenzenes Alkyl aryl ethers 2-halopyridines N-acyl amines Tertiary carboxylic acid amides Heteroaromatic compounds Vinyl fluorides Propargyl-type 1,3-dipolar organic compounds Fluoroalkenes Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzoylpiperidine - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - O-alkylpyrimidine - Polyhalopyridine - N-acylpyrrolidine - Benzoyl - 2-halopyridine - Halobenzene - Fluorobenzene - Alkyl aryl ether - Benzenoid - Pyrimidine - Pyridine - N-acyl-amine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Carboxamide group - Azacycle - Fluoroalkene - Haloalkene - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl fluoride - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

Mechanisms of Action