Tradipitant
C28H16ClF6N5O
622370-35-8 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  41 45 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 10.6374 5.5027 0.0 0
M  V30 2 C 4.0010 6.6856 0.0 0
M  V30 3 O 5.3348 7.4556 0.0 0
M  V30 4 C 15.5110 7.6726 0.0 0
M  V30 5 F 15.6719 9.2041 0.0 0
M  V30 6 F 17.0425 7.5115 0.0 0
M  V30 7 F 15.3500 6.1410 0.0 0
M  V30 8 C 11.1951 10.8082 0.0 0
M  V30 9 F 12.6019 11.4347 0.0 0
M  V30 10 F 10.5687 12.2152 0.0 0
M  V30 11 F 9.7881 10.1819 0.0 0
M  V30 12 Cl 4.0010 9.7656 0.0 0
M  V30 13 C 8.0753 4.5192 0.0 0
M  V30 14 C 6.6685 5.1455 0.0 0
M  V30 15 N 9.1059 5.6636 0.0 0
M  V30 16 N 6.8294 6.6771 0.0 0
M  V30 17 N 8.3358 6.9973 0.0 0
M  V30 18 C 8.3956 3.0127 0.0 0
M  V30 19 C 7.2511 1.9823 0.0 0
M  V30 20 C 9.8602 2.5369 0.0 0
M  V30 21 C 7.5712 0.4760 0.0 0
M  V30 22 C 10.1803 1.0306 0.0 0
M  V30 23 N 9.0359 0.0000 0.0 0
M  V30 24 C 5.3348 4.3755 0.0 0
M  V30 25 C 4.0010 5.1455 0.0 0
M  V30 26 N 5.3348 2.8355 0.0 0
M  V30 27 C 2.6673 4.3755 0.0 0
M  V30 28 C 4.0010 2.0655 0.0 0
M  V30 29 C 2.6673 2.8355 0.0 0
M  V30 30 C 11.5426 6.7485 0.0 0
M  V30 31 C 13.0742 6.5876 0.0 0
M  V30 32 C 10.9162 8.1555 0.0 0
M  V30 33 C 13.9794 7.8335 0.0 0
M  V30 34 C 11.8214 9.4014 0.0 0
M  V30 35 C 13.3529 9.2403 0.0 0
M  V30 36 C 2.6673 7.4556 0.0 0
M  V30 37 C 2.6673 8.9956 0.0 0
M  V30 38 C 1.3337 6.6856 0.0 0
M  V30 39 C 1.3337 9.7656 0.0 0
M  V30 40 C 0.0000 7.4556 0.0 0
M  V30 41 C 0.0000 8.9956 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 15
M  V30 2 1 1 30
M  V30 3 2 2 3
M  V30 4 1 2 25
M  V30 5 1 2 36
M  V30 6 1 4 5
M  V30 7 1 4 6
M  V30 8 1 4 7
M  V30 9 1 4 33
M  V30 10 1 8 9
M  V30 11 1 8 10
M  V30 12 1 8 11
M  V30 13 1 8 34
M  V30 14 1 12 37
M  V30 15 2 13 14
M  V30 16 1 13 15
M  V30 17 1 13 18
M  V30 18 1 14 16
M  V30 19 1 14 24
M  V30 20 1 15 17
M  V30 21 2 16 17
M  V30 22 1 18 19
M  V30 23 2 18 20
M  V30 24 2 19 21
M  V30 25 1 20 22
M  V30 26 1 21 23
M  V30 27 2 22 23
M  V30 28 2 24 25
M  V30 29 1 24 26
M  V30 30 1 25 27
M  V30 31 2 26 28
M  V30 32 2 27 29
M  V30 33 1 28 29
M  V30 34 2 30 31
M  V30 35 1 30 32
M  V30 36 1 31 33
M  V30 37 2 32 34
M  V30 38 2 33 35
M  V30 39 1 34 35
M  V30 40 2 36 37
M  V30 41 1 36 38
M  V30 42 1 37 39
M  V30 43 2 38 40
M  V30 44 2 39 41
M  V30 45 1 40 41
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
622370-35-8

> <cas.index.name>
Methanone, [2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-pyridinyl)-1H-1,2,3-triazol-4-yl]-3-pyridinyl](2-chlorophenyl)-

> <molecular.formula>
C28H16ClF6N5O

> <molecular.weight>
587.90

> <boiling.point.predicted>
640.9±65.0 °C    Press: 760 Torr

> <density.predicted>
1.45±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
2.92±0.10    Most Basic Temp: 25 °C

$$$$
