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Substance Name: (3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester, (E)-2-butenedioate (2:1)
RN: 116308-54-4
InChIKey: GXMUDKBDZHUGII-WXXKFALUSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C82-H82-F6-N8-O8.C4-H4-O4

Molecular Weight

  • 1537.6574
 
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Names and Synonyms

  • (3,4'-Bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(4-(diphenylmethyl)-1-piperazinyl)phenyl)ethyl methyl ester, (E)-2-butenedioate (2:1)

Registry Numbers

CAS Registry Number

  • 116308-54-4

System Generated Number

  • 0116308544

Molecular Formulas

Molecular Formula

  • C82-H82-F6-N8-O8.C4-H4-O4

Molecular Formula Fragments

  • C4-H4-O4
  • C82-H82-F6-N8-O8
  • COMPONENT

Structure Descriptors

InChI

1S/2C41H41F3N4O4.C4H4O4/c2*1-27-34(39(49)51-3)36(33-15-10-21-45-38(33)41(42,43)44)35(28(2)46-27)40(50)52-26-20-29-16-18-32(19-17-29)47-22-24-48(25-23-47)37(30-11-6-4-7-12-30)31-13-8-5-9-14-31;5-3(6)1-2-4(7)8/h2*4-19,21,36-37,46H,20,22-26H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+

InChIKey

GXMUDKBDZHUGII-WXXKFALUSA-N

Smiles

CC1=C(C(C(=C(N1)C)C(=O)OCCc2ccc(cc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)c6cccnc6C(F)(F)F)C(=O)OC.CC1=C(C(C(=C(N1)C)C(=O)OCCc2ccc(cc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)c6cccnc6C(F)(F)F)C(=O)OC.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 unreported > 1100mg/kg (1100mg/kg)   United States Patent Document. Vol. #4886819,