
 (S)-N-(1-(2-fluoro-4-(trifluoromethyl)phenyl)ethyl)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamide

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.8926   -0.5420    1.9389 C   0  0  0  0  0
    4.2577   -0.4042    0.4590 C   0  0  0  0  0
    3.4294   -1.2978   -0.4403 C   0  0  0  0  0
    2.0349   -1.2039   -0.4956 C   0  0  0  0  0
    1.2814   -2.0014   -1.3542 C   0  0  0  0  0
    1.9155   -2.9199   -2.2001 C   0  0  0  0  0
    3.3145   -3.0217   -2.1561 C   0  0  0  0  0
    4.0621   -2.2200   -1.2876 C   0  0  0  0  0
    1.1252   -3.7735   -3.1596 C   0  0  0  0  0
    1.4605   -3.5389   -4.4582 F   0  0  0  0  0
    1.3219   -5.1049   -2.9561 F   0  0  0  0  0
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    1.3918   -0.3026    0.2604 F   0  0  0  0  0
    4.1499    0.9728    0.0137 N   0  0  0  0  0
    5.1429    1.9017    0.2146 C   0  0  0  0  0
    6.2332    1.6089    0.7037 O   0  0  0  0  0
    4.8467    3.3207   -0.2764 C   0  0  0  0  0
    3.4789    3.5103   -0.7447 N   0  0  0  0  0
    2.5052    3.9476    0.1303 C   0  0  0  0  0
    2.6958    4.1829    1.3201 O   0  0  0  0  0
    1.1747    4.1117   -0.4455 C   0  0  0  0  0
    0.0903    4.5670    0.3135 C   0  0  0  0  0
   -1.1571    4.7055   -0.2913 C   0  0  0  0  0
   -1.3101    4.3907   -1.6410 C   0  0  0  0  0
   -0.2150    3.9355   -2.3824 C   0  0  0  0  0
    1.0432    3.7899   -1.7868 C   0  0  0  0  0
    2.1102    3.3221   -2.5620 N   0  0  0  0  0
    3.2454    3.2031   -2.0549 N   0  0  0  0  0
    4.5739    0.0482    2.5620 H   0  0  0  0  0
    3.9588   -1.5862    2.2637 H   0  0  0  0  0
    2.8787   -0.1862    2.1500 H   0  0  0  0  0
    5.3121   -0.6953    0.3669 H   0  0  0  0  0
    0.2000   -1.8856   -1.3630 H   0  0  0  0  0
    3.8318   -3.7234   -2.8105 H   0  0  0  0  0
    5.1476   -2.3115   -1.2874 H   0  0  0  0  0
    3.2460    1.3028   -0.3029 H   0  0  0  0  0
    5.5329    3.5506   -1.0989 H   0  0  0  0  0
    5.0488    4.0088    0.5514 H   0  0  0  0  0
    0.2182    4.8113    1.3659 H   0  0  0  0  0
   -2.0076    5.0583    0.2878 H   0  0  0  0  0
   -2.2818    4.4985   -2.1179 H   0  0  0  0  0
   -0.3435    3.6918   -3.4348 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2 14  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
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  7 34  1  0  0  0
  8 35  1  0  0  0
  9 12  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
(S)-N-(1-(2-fluoro-4-(trifluoromethyl)phenyl)ethyl)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)acetamide

>  <PubChem CID>
121349593

>  <Formula>
C18H14F4N4O2

>  <Molecular Weight>
394.330000

>  <IUPAC Name>
N-[(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=C(C=C(C=C1)C(F)(F)F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

>  <Isomeric SMILES>
C[C@@H](C1=C(C=C(C=C1)C(F)(F)F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

>  <InChI Std. ID>
InChI=1S/C18H14F4N4O2/c1-10(12-7-6-11(8-14(12)19)18(20,21)22)23-16(27)9-26-17(28)13-4-2-3-5-15(13)24-25-26/h2-8,10H,9H2,1H3,(H,23,27)/t10-/m0/s1

>  <InChI Key>
KFLPUQWDEJAHHA-JTQLQIEISA-N

