2,3-Dihydro-2-[3-[cis-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]p...
C30H34F3N5O
2573775-59-2 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  39 44 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0000 6.2031 0.0 0
M  V30 2 C 2.3698 2.2617 0.0 0
M  V30 3 O 10.3940 7.9857 0.0 0
M  V30 4 C 10.3342 1.3337 0.0 0
M  V30 5 F 9.0006 2.1037 0.0 0
M  V30 6 F 9.5642 0.0000 0.0 0
M  V30 7 F 11.6679 0.5637 0.0 0
M  V30 8 C 14.9543 4.0012 0.0 0
M  V30 9 C 19.5744 6.6685 0.0 0
M  V30 10 C 3.3320 5.8529 0.0 0 CFG=1
M  V30 11 C 4.1020 4.5192 0.0 0
M  V30 12 C 1.9983 5.0829 0.0 0
M  V30 13 C 2.7684 3.7492 0.0 0 CFG=1
M  V30 14 C 4.6658 6.6229 0.0 0
M  V30 15 C 5.9995 5.8529 0.0 0
M  V30 16 C 4.6658 8.1629 0.0 0
M  V30 17 C 7.3332 6.6229 0.0 0
M  V30 18 C 5.9995 8.9330 0.0 0
M  V30 19 C 7.3332 8.1629 0.0 0
M  V30 20 C 2.5620 7.1866 0.0 0
M  V30 21 N 1.0304 7.3477 0.0 0
M  V30 22 N 3.1885 8.5935 0.0 0
M  V30 23 C 0.7103 8.8540 0.0 0
M  V30 24 N 2.0439 9.6240 0.0 0
M  V30 25 N 8.6668 5.8529 0.0 0
M  V30 26 C 8.8279 4.3213 0.0 0
M  V30 27 C 10.0738 6.4792 0.0 0
M  V30 28 C 10.3342 4.0012 0.0 0
M  V30 29 C 11.1043 5.3348 0.0 0
M  V30 30 C 11.1043 2.6673 0.0 0
M  V30 31 C 12.6443 5.3348 0.0 0
M  V30 32 C 12.6443 2.6673 0.0 0
M  V30 33 C 13.4143 4.0012 0.0 0
M  V30 34 N 15.7244 5.3348 0.0 0
M  V30 35 C 17.2644 5.3348 0.0 0
M  V30 36 C 14.9543 6.6685 0.0 0
M  V30 37 C 18.0344 6.6685 0.0 0 CFG=1
M  V30 38 C 15.7244 8.0022 0.0 0
M  V30 39 C 17.2644 8.0022 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 21
M  V30 2 1 13 2 CFG=1
M  V30 3 2 3 27
M  V30 4 1 4 5
M  V30 5 1 4 6
M  V30 6 1 4 7
M  V30 7 1 4 30
M  V30 8 1 8 33
M  V30 9 1 8 34
M  V30 10 1 37 9 CFG=3
M  V30 11 1 10 11
M  V30 12 1 10 12
M  V30 13 1 10 14 CFG=3
M  V30 14 1 10 20 CFG=1
M  V30 15 1 11 13
M  V30 16 1 12 13
M  V30 17 2 14 15
M  V30 18 1 14 16
M  V30 19 1 15 17
M  V30 20 2 16 18
M  V30 21 2 17 19
M  V30 22 1 17 25
M  V30 23 1 18 19
M  V30 24 1 20 21
M  V30 25 2 20 22
M  V30 26 1 21 23
M  V30 27 1 22 24
M  V30 28 2 23 24
M  V30 29 1 25 26
M  V30 30 1 25 27
M  V30 31 1 26 28
M  V30 32 1 27 29
M  V30 33 1 28 29
M  V30 34 2 28 30
M  V30 35 2 29 31
M  V30 36 1 30 32
M  V30 37 1 31 33
M  V30 38 2 32 33
M  V30 39 1 34 35
M  V30 40 1 34 36
M  V30 41 1 35 37
M  V30 42 1 36 38
M  V30 43 1 37 39
M  V30 44 1 38 39
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 10 13 37)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2573775-59-2

> <cas.index.name>
1H-Isoindol-1-one, 2,3-dihydro-2-[3-[cis-3-methyl-1-(4-methyl-4H-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(3S)-3-methyl-1-piperidinyl]methyl]-4-(trifluoromethyl)-

> <molecular.formula>
C30H34F3N5O

> <molecular.weight>
537.62

> <boiling.point.predicted>
663.4±65.0 °C    Press: 760 Torr

> <density.predicted>
1.34±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
8.74±0.10    Most Basic Temp: 25 °C

$$$$
