A 784168 - ≥99% , CAS No.824982-41-4

CAS: 824982-41-4 Cat. No.: A287358 Molecular Weight: 479.40

GRADE & PURITY ≥99%

Synonyms

UNII-LB160J37HD | 1-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide. | A 784168 | N-[4-(trifluoromethane)sulfonylphenyl]-1-[3-(trifluoromethyl)pyridin-2-yl]-1,2,3,6-tetrahydropyridine-4-carboxa

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-LB160J37HD | 1-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-3, 6-dihydro-2H-pyridine-4-carboxamide. | A 784168 | N-[4-(trifluoromethane)sulfonylphenyl]-1-[3-(trifluoromethyl)pyridin-2-yl]-1, 2, 3, 6-tetrahydropyridine-4-carboxa

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Potent TRPV1 antagonist (IC50= 25 nM for inhibition of TRPV1 activation by 50 nM capsaicin). Displays no activity against a range of receptors, including TRPA1, GABA, opioid, and purinergic receptors.

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: C1CN(CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C3=C(C=CC=N3)C(F)(F)F
• IUPAC Name: 1-[3-(trifluoromethyl)pyridin-2-yl]-N-[4-(trifluoromethylsulfonyl)phenyl]-3,6-dihydro-2H-pyridine-4-carboxamide
• InChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-N
• INCHI: 1S/C19H15F6N3O3S/c20-18(21,22)15-2-1-9-26-16(15)28-10-7-12(8-11-28)17(29)27-13-3-5-14(6-4-13)32(30,31)19(23,24)25/h1-7,9H,8,10-11H2,(H,27,29)
• Isomeric SMILES: C1CN(CC=C1C(=O)NC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C3=C(C=CC=N3)C(F)(F)F
• Molecular Weight: 479.40
• Reaxy-Rn: 12114557
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12114557&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Benzenesulfonyl compounds N-arylamides Dialkylarylamines Aminopyridines and derivatives Imidolactams Hydropyridines Sulfones Heteroaromatic compounds Trihalomethanes Secondary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzenesulfonyl group - Anilide - N-arylamide - Dialkylarylamine - Aminopyridine - Hydropyridine - Pyridine - Imidolactam - Sulfone - Sulfonyl - Heteroaromatic compound - Trihalomethane - Carboxamide group - Secondary carboxylic acid amide - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Halomethane - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Alkyl fluoride - Alkyl halide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• 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

Associated Targets(Human)

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (1 Activities)

Discover Target: TRPV1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Caco-2 (12174 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Rattus norvegicus (775804 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 47.94, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 23.97, Max Conc. mM: 50
• Sensitivity: Light sensitive; Moisture sensitive; Heat sensitive
• Molecular Weight: 479.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 479.074 Da
• Monoisotopic Mass: 479.074 Da
• Topological Polar Surface Area: 87.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 814.000
• 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