[5-(Methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl][(1R,5R)-1-...
C20H18F6N2O5S
1421936-85-7 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  35 38 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 5.5411 5.3900 0.0 0
M  V30 2 O 5.5411 3.8500 0.0 0
M  V30 3 C 14.4677 5.0028 0.0 0
M  V30 4 F 14.4677 6.5428 0.0 0
M  V30 5 F 16.0077 5.0028 0.0 0
M  V30 6 F 14.4677 3.4628 0.0 0
M  V30 7 O 2.8736 3.8500 0.0 0
M  V30 8 C 1.5400 3.0800 0.0 0 CFG=2
M  V30 9 C 1.5400 1.5400 0.0 0
M  V30 10 C 0.2064 3.8500 0.0 0
M  V30 11 F 3.0800 1.5400 0.0 0
M  V30 12 F 1.5400 0.0000 0.0 0
M  V30 13 F 0.0000 1.5400 0.0 0
M  V30 14 S 2.8736 10.0100 0.0 0 VAL=6
M  V30 15 C 2.8736 11.5500 0.0 0
M  V30 16 O 4.4136 10.0100 0.0 0
M  V30 17 O 1.3336 10.0100 0.0 0
M  V30 18 C 9.3121 6.6781 0.0 0 CFG=1
M  V30 19 C 8.5421 8.0117 0.0 0 CFG=2
M  V30 20 C 10.0821 8.0117 0.0 0
M  V30 21 C 8.2815 5.5337 0.0 0
M  V30 22 C 7.0356 7.6915 0.0 0
M  V30 23 N 6.8747 6.1600 0.0 0
M  V30 24 C 10.5579 5.7728 0.0 0
M  V30 25 C 12.0225 6.2487 0.0 0
M  V30 26 N 10.5579 4.2328 0.0 0
M  V30 27 C 12.9277 5.0028 0.0 0
M  V30 28 O 12.0225 3.7570 0.0 0
M  V30 29 C 4.2073 6.1600 0.0 0
M  V30 30 C 2.8736 5.3900 0.0 0
M  V30 31 C 4.2073 7.7000 0.0 0
M  V30 32 C 1.5400 6.1600 0.0 0
M  V30 33 C 2.8736 8.4700 0.0 0
M  V30 34 C 1.5400 7.7000 0.0 0
M  V30 35 H 8.3810 9.5434 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 2
M  V30 2 1 1 23
M  V30 3 1 1 29
M  V30 4 1 3 4
M  V30 5 1 3 5
M  V30 6 1 3 6
M  V30 7 1 3 27
M  V30 8 1 7 8
M  V30 9 1 7 30
M  V30 10 1 8 9
M  V30 11 1 8 10 CFG=1
M  V30 12 1 9 11
M  V30 13 1 9 12
M  V30 14 1 9 13
M  V30 15 1 14 15
M  V30 16 2 14 16
M  V30 17 2 14 17
M  V30 18 1 14 33
M  V30 19 1 18 19
M  V30 20 1 18 20
M  V30 21 1 18 21
M  V30 22 1 18 24 CFG=1
M  V30 23 1 19 20
M  V30 24 1 19 22
M  V30 25 1 19 35 CFG=1
M  V30 26 1 21 23
M  V30 27 1 22 23
M  V30 28 1 24 25
M  V30 29 2 24 26
M  V30 30 2 25 27
M  V30 31 1 26 28
M  V30 32 1 27 28
M  V30 33 2 29 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 2 31 33
M  V30 37 2 32 34
M  V30 38 1 33 34
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 8 18 19)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1421936-85-7

> <cas.index.name>
Methanone, [5-(methylsulfonyl)-2-[(1R)-2,2,2-trifluoro-1-methylethoxy]phenyl][(1R,5R)-1-[5-(trifluoromethyl)-3-isoxazolyl]-3-azabicyclo[3.1.0]hex-3-yl]-

> <molecular.formula>
C20H18F6N2O5S

> <molecular.weight>
512.42

> <boiling.point.predicted>
605.2±55.0 °C    Press: 760 Torr

> <density.predicted>
1.508±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
-2.86±0.40    Most Basic Temp: 25 °C

$$$$
