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Substance Name: DNK-333 hemihydrate
RN: 1035662-71-5
UNII: 586MK9E85P
InChIKey: OONHVPMEYHFEDS-FELXCRFISA-N

Molecular Formula

  • 2C27-H25-Cl2-F6-N3-O3.H2-O

Molecular Weight

  • 1266.8278
 
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Names and Synonyms

Name of Substance

  • DNK-333 hemihydrate

Synonyms

  • Benzamide, N-((1R,2E)-1-((3,4-dichlorophenyl)methyl)-4-(((3R)-hexahydro-2-oxo-1H-azepin-3-yl)amino)-4-oxo-2-buten-1-yl)-N-methyl-3,5-bis(trifluoromethyl)-, hydrate (2:1)
  • DNK-333 hemihydrate
  • UNII-586MK9E85P

Registry Numbers

CAS Registry Number

  • 1035662-71-5

FDA UNII

  • 586MK9E85P

System Generated Number

  • 1035662715

Structure Descriptors

InChI

1S/2C27H25Cl2F6N3O3.H2O/c2*1-38(25(41)16-12-17(26(30,31)32)14-18(13-16)27(33,34)35)19(10-15-5-7-20(28)21(29)11-15)6-8-23(39)37-22-4-2-3-9-36-24(22)40;/h2*5-8,11-14,19,22H,2-4,9-10H2,1H3,(H,36,40)(H,37,39);1H2/b2*8-6+;/t2*19-,22+;/m00./s1

InChIKey

OONHVPMEYHFEDS-FELXCRFISA-N

Smiles

CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](/C=C/C(=O)N[C@H]2C(=O)NCCCC2)Cc3cc(c(cc3)Cl)Cl.CN(C(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[C@@H](/C=C/C(=O)N[C@H]2C(=O)NCCCC2)Cc3cc(c(cc3)Cl)Cl.O