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Substance Name: 1-Piperazineethanol, 4-(4-fluoro-3-(trifluoromethyl)phenyl)-alpha-((4-(4-fluoro-3-(trifluoromethyl)phenyl)-1-piperazinyl)methyl)-, phosphate, hydrate (1:2:1) (salt)
RN: 67931-99-1
InChIKey: CPVSIOITLOUCTH-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C25-H28-F8-N4-O.2H3-O4-P.H2-O

Molecular Weight

  • 748.4946
 
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Names and Synonyms

Synonyms

  • 1,3-Bis(4-(3-trifluoromethyl-4-fluorophenyl)piperazino)-propan-2-ol diphosphate hydrate
  • LJ 1198

Systematic Name

  • 1-Piperazineethanol, 4-(4-fluoro-3-(trifluoromethyl)phenyl)-alpha-((4-(4-fluoro-3-(trifluoromethyl)phenyl)-1-piperazinyl)methyl)-, phosphate, hydrate (1:2:1) (salt)

Registry Numbers

CAS Registry Number

  • 67931-99-1

System Generated Number

  • 0067931991

Molecular Formulas

Molecular Formula

  • C25-H28-F8-N4-O.2H3-O4-P.H2-O

Molecular Formula Fragments

  • C25-H28-F8-N4-O
  • COMPONENT
  • H2-O
  • H3-O4-P

Structure Descriptors

InChI

1S/C25H28F8N4O.2H3O4P/c26-22-3-1-17(13-20(22)24(28,29)30)36-9-5-34(6-10-36)15-19(38)16-35-7-11-37(12-8-35)18-2-4-23(27)21(14-18)25(31,32)33;2*1-5(2,3)4/h1-4,13-14,19,38H,5-12,15-16H2;2*(H3,1,2,3,4)

InChIKey

CPVSIOITLOUCTH-UHFFFAOYSA-N

Smiles

c1cc(c(cc1N2CCN(CC2)CC(CN3CCN(CC3)c4ccc(c(c4)C(F)(F)F)F)O)C(F)(F)F)F.OP(=O)(O)O.OP(=O)(O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 225mg/kg (225mg/kg)   United States Patent Document. Vol. #4203986,