Monepantel
C20H13F6N3O2S
887148-69-8 Copyright (C) 2025 ACS
 32 33  0  0  1  0  0  0  0  0999 V2000
    4.4137    6.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9538    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7238    8.0023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0575    7.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    8.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4938    9.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    9.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3913    9.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    6.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    7.4387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5637    8.0023    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7261    4.9223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0598    7.2323    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3934    6.4623    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3934    4.9223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    5.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4137    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037    2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586    8.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    7.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0586    4.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923    5.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  3  6  1  1  0  0  0
  4  7  1  0  0  0  0
  5  8  3  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 14 15  3  0  0  0  0
 14 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
887148-69-8

> <ca.index.name>
Benzamide, N-[(1S)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl]-4-[(trifluoromethyl)thio]-

> <molecular.formula>
C20H13F6N3O2S

> <smiles.canonical>
N#CC1=CC=C(C(OCC(C#N)(NC(=O)C2=CC=C(SC(F)(F)F)C=C2)C)=C1)C(F)(F)F

> <smiles.isomeric>
O(C[C@@](NC(=O)C1=CC=C(SC(F)(F)F)C=C1)(C#N)C)C2=C(C(F)(F)F)C=CC(C#N)=C2

> <molecular.weight>
473.39

> <boiling.point.predicted>
554.735±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.469±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.107±0.46    Most Acidic Temp: 25 °C

$$$$
