N-[(1S)-4-[[(1R,2S)-2-(4-Fluorophenyl)cyclopropyl]amino]-1-[(4-methyl-1-piper...
C28H34FN7O2
1990504-34-1 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  38 42 0 0 1
M  V30 BEGIN ATOM
M  V30 1 N 11.8620 9.3360 0.0 0
M  V30 2 C 11.0919 8.0023 0.0 0
M  V30 3 C 9.5519 8.0023 0.0 0
M  V30 4 C 8.7819 6.6687 0.0 0
M  V30 5 C 7.2419 6.6687 0.0 0 CFG=2
M  V30 6 C 6.4718 5.3348 0.0 0
M  V30 7 N 6.4718 8.0023 0.0 0
M  V30 8 O 4.9318 5.3348 0.0 0
M  V30 9 C 4.9318 8.0023 0.0 0
M  V30 10 O 4.1618 6.6687 0.0 0
M  V30 11 F 17.8157 15.4408 0.0 0
M  V30 12 C 9.5519 0.0000 0.0 0
M  V30 13 C 14.7357 10.1060 0.0 0 CFG=2
M  V30 14 C 13.4020 9.3360 0.0 0 CFG=2
M  V30 15 C 14.7357 8.5660 0.0 0
M  V30 16 C 15.5057 11.4397 0.0 0
M  V30 17 C 17.0457 11.4397 0.0 0
M  V30 18 C 14.7357 12.7735 0.0 0
M  V30 19 C 17.8157 12.7735 0.0 0
M  V30 20 C 15.5057 14.1072 0.0 0
M  V30 21 C 17.0457 14.1072 0.0 0
M  V30 22 N 7.2419 4.0012 0.0 0
M  V30 23 C 6.4718 2.6675 0.0 0
M  V30 24 C 8.7819 4.0012 0.0 0
M  V30 25 C 7.2419 1.3338 0.0 0
M  V30 26 C 9.5519 2.6675 0.0 0
M  V30 27 N 8.7819 1.3338 0.0 0
M  V30 28 C 4.1618 9.3360 0.0 0
M  V30 29 C 2.6218 9.3360 0.0 0
M  V30 30 C 4.9318 10.6697 0.0 0
M  V30 31 C 1.8517 10.6697 0.0 0
M  V30 32 C 4.1618 12.0035 0.0 0
M  V30 33 C 2.6218 12.0035 0.0 0
M  V30 34 N 1.8517 13.3372 0.0 0
M  V30 35 C 2.4781 14.7440 0.0 0
M  V30 36 N 0.3202 13.4981 0.0 0
M  V30 37 C 1.3337 15.7746 0.0 0
M  V30 38 N 0.0000 15.0045 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 14 1 CFG=1
M  V30 3 1 2 3
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 1 5 6
M  V30 7 1 5 7 CFG=1
M  V30 8 2 6 8
M  V30 9 1 6 22
M  V30 10 1 7 9
M  V30 11 2 9 10
M  V30 12 1 9 28
M  V30 13 1 11 21
M  V30 14 1 12 27
M  V30 15 1 13 14
M  V30 16 1 13 15
M  V30 17 1 13 16 CFG=3
M  V30 18 1 14 15
M  V30 19 2 16 17
M  V30 20 1 16 18
M  V30 21 1 17 19
M  V30 22 2 18 20
M  V30 23 2 19 21
M  V30 24 1 20 21
M  V30 25 1 22 23
M  V30 26 1 22 24
M  V30 27 1 23 25
M  V30 28 1 24 26
M  V30 29 1 25 27
M  V30 30 1 26 27
M  V30 31 2 28 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 2 30 32
M  V30 35 2 31 33
M  V30 36 1 32 33
M  V30 37 1 33 34
M  V30 38 1 34 35
M  V30 39 1 34 36
M  V30 40 2 35 37
M  V30 41 2 36 38
M  V30 42 1 37 38
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(3 5 13 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1990504-34-1

> <cas.index.name>
Benzamide, N-[(1S)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-[(4-methyl-1-piperazinyl)carbonyl]butyl]-4-(1H-1,2,3-triazol-1-yl)-

> <molecular.formula>
C28H34FN7O2

> <molecular.weight>
519.61

> <density.predicted>
1.33±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
13.08±0.46    Most Acidic Temp: 25 °C

$$$$
