1-[3-[[4-[3,4-Difluoro-2-(trifluoromethyl)phenyl]-1-piperidinyl]carbonyl]-1,4...
C21H21F5N4O2
1821327-95-0 Copyright (C) 2025 ACS
 32 35  0  0  0  0  0  0  0  0999 V2000
   10.7800    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    2.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4755    6.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    8.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6198    5.8928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2864    0.5636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9536    2.1036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.3336    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0011    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815    5.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4017    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2259    4.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    6.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0681    7.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8664    7.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6906    4.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0108    6.4474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2400    4.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
 10 30  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 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 26  1  0  0  0  0
 26 27  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>
1821327-95-0

> <ca.index.name>
Ethanone, 1-[3-[[4-[3,4-difluoro-2-(trifluoromethyl)phenyl]-1-piperidinyl]carbonyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl]-

> <molecular.formula>
C21H21F5N4O2

> <smiles.canonical>
O=C(C1=NNC2=C1CCN(C(=O)C)C2)N3CCC(C4=CC=C(F)C(F)=C4C(F)(F)F)CC3

> <molecular.weight>
456.41

> <boiling.point.predicted>
651.079±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.420±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.106±0.20    Most Acidic Temp: 25 °C

$$$$
