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

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.7833   -2.2374    0.0069 C   0  0  0  0  0
    3.7037   -1.2751   -0.7496 C   0  0  0  0  0
    3.1828   -0.8250   -2.1042 C   0  0  0  0  0
    1.8185   -0.7496   -2.4171 C   0  0  0  0  0
    1.3981   -0.3713   -3.6975 C   0  0  0  0  0
    2.3315   -0.0456   -4.6913 C   0  0  0  0  0
    3.6944   -0.0806   -4.3708 C   0  0  0  0  0
    4.1129   -0.4609   -3.0935 C   0  0  0  0  0
    1.8953    0.3268   -6.0865 C   0  0  0  0  0
    2.2863    1.5825   -6.4389 F   0  0  0  0  0
    2.4142   -0.5048   -7.0335 F   0  0  0  0  0
    0.5448    0.2934   -6.2645 F   0  0  0  0  0
    4.0192   -0.1169    0.0685 N   0  0  0  0  0
    5.0318   -0.1428    1.0022 C   0  0  0  0  0
    5.7970   -1.1003    1.1135 O   0  0  0  0  0
    5.2815    1.1592    1.7595 C   0  0  0  0  0
    4.0992    1.9972    1.9015 N   0  0  0  0  0
    3.2951    1.8557    3.0148 C   0  0  0  0  0
    3.4523    1.0061    3.8853 O   0  0  0  0  0
    2.2050    2.8210    3.1230 C   0  0  0  0  0
    1.3442    2.8444    4.2269 C   0  0  0  0  0
    0.3370    3.8047    4.2867 C   0  0  0  0  0
    0.1990    4.7294    3.2527 C   0  0  0  0  0
    1.0682    4.6882    2.1563 C   0  0  0  0  0
    2.0835    3.7281    2.0825 C   0  0  0  0  0
    2.9304    3.7191    0.9673 N   0  0  0  0  0
    3.8848    2.9158    0.9145 N   0  0  0  0  0
    3.2787   -2.6187    0.9065 H   0  0  0  0  0
    2.5153   -3.0979   -0.6173 H   0  0  0  0  0
    1.8600   -1.7486    0.3342 H   0  0  0  0  0
    4.6355   -1.8283   -0.9301 H   0  0  0  0  0
    1.0597   -0.9987   -1.6794 H   0  0  0  0  0
    0.3314   -0.3439   -3.9177 H   0  0  0  0  0
    4.4407    0.1778   -5.1211 H   0  0  0  0  0
    5.1794   -0.4880   -2.8730 H   0  0  0  0  0
    3.4147    0.6959    0.0237 H   0  0  0  0  0
    6.0549    1.7236    1.2264 H   0  0  0  0  0
    5.6636    0.9026    2.7537 H   0  0  0  0  0
    1.4630    2.1249    5.0331 H   0  0  0  0  0
   -0.3356    3.8366    5.1421 H   0  0  0  0  0
   -0.5831    5.4839    3.2979 H   0  0  0  0  0
    0.9541    5.4149    1.3552 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  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
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 27  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
M  END

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

>  <PubChem CID>
36428174

>  <Formula>
C18H15F3N4O2

>  <Molecular Weight>
376.339000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C18H15F3N4O2/c1-11(12-6-8-13(9-7-12)18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1

>  <InChI Key>
FYJKKFHJPFYDJN-NSHDSACASA-N

