Chem
J-GLOBAL ID：200907060307998907   Nikkaji number：J1.846.744E

1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[N-methyl-N-[2-(acetoxymethyl)phenyl]carbamoyloxymethyl]-1H-1,2,4-triazole-4-ium

1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-[N-メチル-N-[2-(アセトキシメチル)フェニル]カルバモイルオキシメチル]-1H-1,2,4-トリアゾール-4-イウム
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C34H31F2N5[N+]O5S
Molecular formula furigana： C34-H31-F2-N6-O5-S
Molecular weight： 673.720
InChI： InChI=1S/C34H31F2N6O5S/c1-22(32-39-30(17-48-32)25-10-8-24(15-37)9-11-25)34(45,28-14-27(35)12-13-29(28)36)18-42-20-41(19-38-42)21-47-33(44)40(3)31-7-5-4-6-26(31)16-46-23(2)43/h4-14,17,19-20,22,45H,16,18,21H2,1-3H3/q+1/t22-,34+/m0/s1
InChI key： CZTKOXAUCONQEY-XSJBNIOMSA-N
SMILES： C[C@@H](c1nc(cs1)c1ccc(cc1)C#N)[C@](O)(Cn1c[n+](COC(=O)N(C)c2ccccc2COC(=O)C)cn1)c1cc(F)ccc1F
Systematic name  (3)：
  • 1-[(2R,3R)-2-ヒドロキシ-2-(2,5-ジフルオロフェニル)-3-[4-(4-シアノフェニル)-2-チアゾリル]ブチル]-4-[N-メチル-N-[2-(アセトキシメチル)フェニル]カルバモイルオキシメチル]-1H-1,2,4-トリアゾール-4-イウム
  • 4-{[({2-[(アセチルオキシ)メチル]フェニル}(メチル)カルバモイル)オキシ]メチル}-1-[(2R,3R)-3-[4-(4-シアノフェニル)-1,3-チアゾール-2-イル]-2-(2,5-ジフルオロフェニル)-2-ヒドロキシブチル]-1H-1,2,4-トリアゾール-4-イウム
  • 4-{[({2-[(acetyloxy)methyl]phenyl}(methyl)carbamoyl)oxy]methyl}-1-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-4-ium
Other name (1)：
  • 1-[(2R,3R)-2-Hydroxy-2-(2,5-difluorophenyl)-3-[4-(4-cyanophenyl)-2-thiazolyl]butyl]-4-[N-methyl-N-[2-(acetoxymethyl)phenyl]carbamoyloxymethyl]-1H-1,2,4-triazole-4-ium
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