N-[(1R)-1-(3-Chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxo-3-pi...
C21H16ClF3N4O4
2564486-44-6 Copyright (C) 2024 ACS
 33 36  0  0  1  0  0  0  0  0999 V2000
   11.2762    8.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455    3.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8655    6.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    4.6200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3336    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    4.0562    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036    6.7236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0800    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.7055    6.1600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8003    4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8003    7.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3358    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0020    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6684    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2455    6.1600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0155    4.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0155    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5555    4.8262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5555    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3255    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3336    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 23  2  0  0  0  0
  3 27  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 22 13  1  1  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <cas.rn>
2564486-44-6

> <cas.index.name>
1H-Isoindole-5-carboxamide, N-[(1R)-1-(3-chloro-2-pyridinyl)-2,2,2-trifluoroethyl]-2-[(3S)-2,6-dioxo-3-piperidinyl]-2,3-dihydro-1-oxo-

> <molecular.formula>
C21H16ClF3N4O4

> <molecular.weight>
480.83

> <boiling.point.predicted>
684.493±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.526±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
10.563±0.40    Most Acidic Temp: 25 °C

$$$$
