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3-Iodo-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide - ≥98%, high purity , CAS No.943320-50-1

COA

Grade & Purity:

≥98%

Cas Number: 943320-50-1
PubChem CID: 46838910

In stock

Item Number

I732852

Grouped product items
SKU	Size	Availability	Price	Qty
I732852-1g	1g	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$1,594.90

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Anilides
      - Level5 Aromatic anilides
        Level6 Benzanilides

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Anilides
Intermediate Tree Nodes	Aromatic anilides
Direct Parent	Benzanilides
Alternative Parents	Trifluoromethylbenzenes 3-halobenzoic acids and derivatives p-Toluamides Benzamides Phenylmethylamines Benzylamines Benzoyl derivatives N-methylpiperazines Iodobenzenes Aralkylamines Aryl iodides Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organoiodides Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzanilide - Trifluoromethylbenzene - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - P-toluamide - Toluamide - Benzoic acid or derivatives - Benzamide - Phenylmethylamine - Benzylamine - Benzoyl - Aralkylamine - N-alkylpiperazine - N-methylpiperazine - Toluene - Iodobenzene - Halobenzene - Piperazine - 1,4-diazinane - Aryl iodide - Aryl halide - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
External Descriptors	Not available
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)

KIT Tclin Mast/stem cell growth factor receptor Kit (1 Activities)

Discover Target: KIT

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

KIT Tclin Stem cell growth factor receptor (10667 Activities)

Discover Target: KIT

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	3-iodo-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
INCHI	InChI=1S/C21H23F3IN3O/c1-14-3-4-15(11-19(14)25)20(29)26-17-6-5-16(18(12-17)21(22,23)24)13-28-9-7-27(2)8-10-28/h3-6,11-12H,7-10,13H2,1-2H3,(H,26,29)
InChIKey	GQJNOOSFYQAIMI-UHFFFAOYSA-N
Smiles	CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)I
Isomeric SMILES	CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)I
Alternate CAS	943320-50-1
PubChem CID	46838910

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	517.299 g/mol
XLogP3	4.300
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	517.084 Da
Monoisotopic Mass	517.084 Da
Topological Polar Surface Area	35.600 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	554.000
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

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