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Substance Name: Benzamide, 4-amino-5-chloro-2-methoxy-N-((4-((3-(trifluoromethyl)phenyl)methyl)-2-morpholinyl)methyl)-, (E)-2-butenedioate, hydrate (2:3:1)
RN: 112885-08-2
InChIKey: KTSNQAPNUXACRF-VQYXCCSOSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C42-H46-Cl2-F6-N6-O6.3C4-H4-O4.1/2H2-O

Molecular Weight

  • 1263.9702
 
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Names and Synonyms

  • Benzamide, 4-amino-5-chloro-2-methoxy-N-((4-((3-(trifluoromethyl)phenyl)methyl)-2-morpholinyl)methyl)-, (E)-2-butenedioate, hydrate (2:3:1)

Registry Numbers

CAS Registry Number

  • 112885-08-2

System Generated Number

  • 0112885082

Molecular Formulas

Molecular Formula

  • C42-H46-Cl2-F6-N6-O6.3C4-H4-O4.1/2H2-O

Molecular Formula Fragments

  • C4-H4-O4
  • C42-H46-Cl2-F6-N6-O6
  • COMPONENT
  • H2-O

Structure Descriptors

InChI

1S/2C21H23ClF3N3O3.3C4H4O4/c2*1-30-19-9-18(26)17(22)8-16(19)20(29)27-10-15-12-28(5-6-31-15)11-13-3-2-4-14(7-13)21(23,24)25;3*5-3(6)1-2-4(7)8/h2*2-4,7-9,15H,5-6,10-12,26H2,1H3,(H,27,29);3*1-2H,(H,5,6)(H,7,8)/b;;3*2-1+

InChIKey

KTSNQAPNUXACRF-VQYXCCSOSA-N

Smiles

COc1c(cc(c(c1)N)Cl)C(=O)NCC2OCCN(C2)Cc3cc(ccc3)C(F)(F)F.COc1c(cc(c(c1)N)Cl)C(=O)NCC2OCCN(C2)Cc3cc(ccc3)C(F)(F)F.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LDLo oral 1gm/kg (1000mg/kg)   Journal of Medicinal Chemistry. Vol. 34, Pg. 616, 1991.