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

Frequently Asked Questions

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1637681-55-0. InChIKey HUKWIAXQBOHZIX-USKNZQBOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.