N-Desmethyl Netupitant - Moligand™,≥98% , CAS No.290296-72-9

CAS: 290296-72-9 Cat. No.: N768913 Peso molecular: 564.57 PubChem CID: 9915918

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-(3,5-Bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(6-(piperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide | Netupitant metabolite N-desmethyl Netupitant

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Descripción general

N-desmethyl Netupitant is a metabolite of Netupitant and a potential Substance-P receptor agonist. It can be used for researching cardiovascular diseases and neurological disorders.

Specifications

Sinónimos

2-(3, 5-Bis(trifluoromethyl)phenyl)-N, 2-dimethyl-N-(6-(piperazin-1-yl)-4-(o-tolyl)pyridin-3-yl)propanamide | Netupitant metabolite N-desmethyl Netupitant

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCNCC4
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[4-(2-methylphenyl)-6-piperazin-1-ylpyridin-3-yl]propanamide
• InChIKey: SRVSDBHUBFLSFE-UHFFFAOYSA-N
• INCHI: 1S/C29H30F6N4O/c1-18-7-5-6-8-22(18)23-16-25(39-11-9-36-10-12-39)37-17-24(23)38(4)26(40)27(2,3)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-8,13-17,36H,9-12H2,1-4H3
• Isómeros SMILES: CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCNCC4
• PubChem CID: 9915918
• Peso molecular: 564.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinylpiperazines
• Alternative Parents: Phenylpyridines N-arylpiperazines Trifluoromethylbenzenes Phenylacetamides Phenylpropanes Dialkylarylamines Toluenes Aminopyridines and derivatives Imidolactams Heteroaromatic compounds Tertiary carboxylic acid amides Amino acids and derivatives Dialkylamines Azacyclic compounds Alkyl fluorides Hydrocarbon derivatives Organofluorides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Toluene - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary amine - Azacycle - Carboxylic acid derivative - Secondary aliphatic amine - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Alkyl halide - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridinylpiperazines. These are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.
• 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

Propiedades químicas y físicas

• Solubilidad: DMSO
• Sensibilidad: Light sensitive
• Peso molecular: 564.600 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 564.232 Da
• Monoisotopic Mass: 564.232 Da
• Topological Polar Surface Area: 48.500 Ų
• Heavy Atom Count: 40
• Formal Charge: 0
• Complexity: 836.000
• 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