Lasmiditan hydrochloride , CAS No.613677-28-4

CAS: 613677-28-4 Cat. No.: L1326768 Molecular Weight: 413.8 EC Number: 947-092-7

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CN1CCC(CC1)C(=O)C2=NC(=CC=C2)NC(=O)C3=C(C=C(C=C3F)F)F.Cl
• IUPAC Name: 2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)pyridin-2-yl]benzamide;hydrochloride
• InChIKey: YBTPRLDGGGYWIP-UHFFFAOYSA-N
• INCHI: 1S/C19H18F3N3O2.ClH/c1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;/h2-4,9-11H,5-8H2,1H3,(H,23,24,27);1H
• Molecular Weight: 413.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Aryl alkyl ketones Benzoyl derivatives Fluorobenzenes Aryl fluorides Pyridines and derivatives Piperidines Gamma-amino ketones Imidolactams Heteroaromatic compounds Vinylogous halides Trialkylamines Amino acids and derivatives Secondary carboxylic acid amides Azacyclic compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoyl - Aryl ketone - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Gamma-aminoketone - Piperidine - Pyridine - Imidolactam - Vinylogous halide - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ketone - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Amine - Organic oxide - Hydrocarbon derivative - Organohalogen compound - Organic oxygen compound - Organofluoride - Organonitrogen compound - Hydrochloride - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene 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: 413.800 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 413.112 Da
• Monoisotopic Mass: 413.112 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 530.000
• 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: 2

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