Sabiporide , CAS No.324758-66-9

CAS: 324758-66-9 Cat. No.: S1287341 Formula: C₁₈H₁₉F₃N₆O₂ Molecular Weight: 408.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Names and Identifiers

Canonical Smiles

C1CN(CCN1C2=C(C=C(C=C2)C(=O)N=C(N)N)C(F)(F)F)C(=O)C3=CC=CN3

IUPAC Name

N-(diaminomethylidene)-4-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-3-(trifluoromethyl)benzamide

InChIKey

SRRHGTUDJFMQIV-UHFFFAOYSA-N

INCHI

1S/C18H19F3N6O2/c19-18(20,21)12-10-11(15(28)25-17(22)23)3-4-14(12)26-6-8-27(9-7-26)16(29)13-2-1-5-24-13/h1-5,10,24H,6-9H2,(H4,22,23,25,28)

Molecular Weight

408.4

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: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Trifluoromethylbenzenes Aminobenzoic acids and derivatives 2-heteroaryl carboxamides Pyrrole carboxamides Aniline and substituted anilines Benzoyl derivatives Dialkylarylamines Acylguanidines Substituted pyrroles Tertiary carboxylic acid amides Heteroaromatic compounds Amino acids and derivatives Carboximidamides Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organofluorides Organooxygen compounds Alkyl fluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoic acid or derivatives - 2-heteroaryl carboxamide - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Tertiary aliphatic/aromatic amine - Acylguanidine - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Guanidine - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Azacycle - Carboximidamide - Carboxylic acid derivative - Alkyl fluoride - Organohalogen compound - Organofluoride - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Amine - Organooxygen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 408.400 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 408.152 Da
• Monoisotopic Mass: 408.152 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 644.000
• 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

Frequently Asked Questions

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 324758-66-9, the molecular formula is C18H19F3N6O2, and the molecular weight is 408.4 g/mol. InChIKey SRRHGTUDJFMQIV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.