1-[3-[(Methylamino)carbonyl]-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-4-...
C20H22F6N4O4S
2414349-93-0 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  35 37 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.9823 7.3306 0.0 0
M  V30 2 N 0.4759 7.6508 0.0 0
M  V30 3 O 3.0127 8.4750 0.0 0
M  V30 4 C 0.0000 9.1153 0.0 0
M  V30 5 C 5.2565 1.5400 0.0 0
M  V30 6 F 3.7165 1.5400 0.0 0
M  V30 7 F 5.2565 0.0000 0.0 0
M  V30 8 F 6.7965 1.5400 0.0 0
M  V30 9 O 11.9249 8.4700 0.0 0
M  V30 10 C 13.2585 7.7000 0.0 0
M  V30 11 N 14.5923 8.4700 0.0 0
M  V30 12 O 13.2585 6.1600 0.0 0
M  V30 13 C 15.9260 7.7000 0.0 0 CFG=1
M  V30 14 C 17.2596 8.4700 0.0 0
M  V30 15 C 15.9260 6.1600 0.0 0
M  V30 16 O 18.5933 7.7000 0.0 0
M  V30 17 C 19.9271 8.4700 0.0 0
M  V30 18 F 21.2607 9.2400 0.0 0
M  V30 19 F 20.6971 7.1364 0.0 0
M  V30 20 F 19.1571 9.8037 0.0 0
M  V30 21 C 3.9229 5.3900 0.0 0
M  V30 22 C 3.9229 3.8500 0.0 0
M  V30 23 C 2.4582 5.8659 0.0 0
M  V30 24 N 5.2565 6.1600 0.0 0
M  V30 25 C 5.2565 3.0800 0.0 0
M  V30 26 S 2.4582 3.3742 0.0 0
M  V30 27 C 1.5529 4.6200 0.0 0
M  V30 28 C 6.5902 5.3900 0.0 0
M  V30 29 C 6.5902 3.8500 0.0 0
M  V30 30 N 7.9238 6.1600 0.0 0
M  V30 31 C 9.2576 5.3900 0.0 0
M  V30 32 C 7.9238 7.7000 0.0 0
M  V30 33 C 10.5912 6.1600 0.0 0
M  V30 34 C 9.2576 8.4700 0.0 0
M  V30 35 C 10.5912 7.7000 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 2 1 3
M  V30 3 1 1 23
M  V30 4 1 2 4
M  V30 5 1 5 6
M  V30 6 1 5 7
M  V30 7 1 5 8
M  V30 8 1 5 25
M  V30 9 1 9 10
M  V30 10 1 9 35
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 1 11 13
M  V30 14 1 13 14
M  V30 15 1 13 15 CFG=3
M  V30 16 1 14 16
M  V30 17 1 16 17
M  V30 18 1 17 18
M  V30 19 1 17 19
M  V30 20 1 17 20
M  V30 21 1 21 22
M  V30 22 1 21 23
M  V30 23 2 21 24
M  V30 24 2 22 25
M  V30 25 1 22 26
M  V30 26 2 23 27
M  V30 27 1 24 28
M  V30 28 1 25 29
M  V30 29 1 26 27
M  V30 30 2 28 29
M  V30 31 1 28 30
M  V30 32 1 30 31
M  V30 33 1 30 32
M  V30 34 1 31 33
M  V30 35 1 32 34
M  V30 36 1 33 35
M  V30 37 1 34 35
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 13)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2414349-93-0

> <cas.index.name>
Carbamic acid, N-[(1S)-1-methyl-2-(trifluoromethoxy)ethyl]-, 1-[3-[(methylamino)carbonyl]-7-(trifluoromethyl)thieno[3,2-b]pyridin-5-yl]-4-piperidinyl ester

> <molecular.formula>
C20H22F6N4O4S

> <molecular.weight>
528.47

> <boiling.point.predicted>
642.9±55.0 °C    Press: 760 Torr

> <density.predicted>
1.47±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.36±0.46    Most Acidic Temp: 25 °C

$$$$
