Netupitant N-Oxide , CAS No.910808-11-6

CAS: 910808-11-6 Cat. No.: N1024117 Molecular Weight: 594.59 PubChem CID: 11848838

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

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)N4CC[N+](CC4)(C)[O-]
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-N-[6-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-(2-methylphenyl)pyridin-3-yl]propanamide
• InChIKey: FKUOVQVMCOPBJS-UHFFFAOYSA-N
• INCHI: 1S/C30H32F6N4O2/c1-19-8-6-7-9-23(19)24-17-26(39-10-12-40(5,42)13-11-39)37-18-25(24)38(4)27(41)28(2,3)20-14-21(29(31,32)33)16-22(15-20)30(34,35)36/h6-9,14-18H,10-13H2,1-5H3
• 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)N4CC[N+](CC4)(C)[O-]
• PubChem CID: 11848838
• Molecular Weight: 594.59

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 Aminopyridines and derivatives Toluenes N-methylpiperazines Imidolactams Trialkyl amine oxides Heteroaromatic compounds Tertiary carboxylic acid amides Azacyclic compounds Trisubstituted amine oxides and derivatives Organofluorides Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organic salts Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Pyridinylpiperazine - N-arylpiperazine - Trifluoromethylbenzene - Phenylacetamide - Phenylpropane - Dialkylarylamine - Aminopyridine - Toluene - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Tertiary carboxylic acid amide - Trialkyl amine oxide - Carboxamide group - Azacycle - Trisubstituted n-oxide - N-oxide - Carboxylic acid derivative - Amine - Organic salt - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl halide - Carbonyl group - Alkyl fluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic cation - 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

• Molecular Weight: 594.600 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 594.243 Da
• Monoisotopic Mass: 594.243 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 914.000
• 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