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

CAS: 290296-72-9 Cat. No.: N768913 Molecular Weight: 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

Overview

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

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical 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
• 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
• Isomeric 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
• Molecular Weight: 564.57

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: DMSO
• Sensitivity: Light sensitive
• Molecular Weight: 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