
 (S)-2-(6-fluoro-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
    1.3568   -0.2712    1.1157 C   0  0  0  0  0
    2.2656   -0.0910   -0.1024 C   0  0  0  0  0
    1.5575   -0.1424   -1.4448 C   0  0  0  0  0
    0.2295    0.2663   -1.6279 C   0  0  0  0  0
   -0.3811    0.1702   -2.8832 C   0  0  0  0  0
    0.3260   -0.3234   -3.9882 C   0  0  0  0  0
    1.6642   -0.7011   -3.8166 C   0  0  0  0  0
    2.2717   -0.6066   -2.5626 C   0  0  0  0  0
   -0.3254   -0.4549   -5.3422 C   0  0  0  0  0
    0.2963    0.2930   -6.2959 F   0  0  0  0  0
   -0.3121   -1.7360   -5.8053 F   0  0  0  0  0
   -1.6319   -0.0678   -5.3598 F   0  0  0  0  0
    3.0059    1.1528    0.0145 N   0  0  0  0  0
    4.3706    1.1898    0.1923 C   0  0  0  0  0
    5.0581    0.1728    0.2767 O   0  0  0  0  0
    4.9633    2.5710    0.4589 C   0  0  0  0  0
    4.6089    3.5677   -0.5422 N   0  0  0  0  0
    3.4227    4.2627   -0.4426 C   0  0  0  0  0
    2.5371    3.9985    0.3662 O   0  0  0  0  0
    3.2608    5.3661   -1.3839 C   0  0  0  0  0
    4.2783    5.5308   -2.3134 C   0  0  0  0  0
    4.1827    6.5921   -3.2227 C   0  0  0  0  0
    3.0907    7.4643   -3.1862 C   0  0  0  0  0
    2.0898    7.2708   -2.2402 C   0  0  0  0  0
    2.1594    6.2232   -1.3330 C   0  0  0  0  0
    1.0483    8.1108   -2.2018 F   0  0  0  0  0
    5.3907    4.6844   -2.3742 N   0  0  0  0  0
    5.5424    3.7925   -1.5135 N   0  0  0  0  0
    1.9552   -0.3315    2.0320 H   0  0  0  0  0
    0.7664   -1.1903    1.0363 H   0  0  0  0  0
    0.6671    0.5706    1.2423 H   0  0  0  0  0
    2.9700   -0.9325   -0.0760 H   0  0  0  0  0
   -0.3552    0.6568   -0.7986 H   0  0  0  0  0
   -1.4201    0.4795   -2.9910 H   0  0  0  0  0
    2.2405   -1.0784   -4.6604 H   0  0  0  0  0
    3.3137   -0.9079   -2.4545 H   0  0  0  0  0
    2.4772    2.0203    0.0736 H   0  0  0  0  0
    6.0552    2.4837    0.4995 H   0  0  0  0  0
    4.6138    2.9034    1.4432 H   0  0  0  0  0
    4.9680    6.7423   -3.9609 H   0  0  0  0  0
    3.0177    8.2917   -3.8860 H   0  0  0  0  0
    1.3728    6.0913   -0.5960 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 13  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  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 37  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 28  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 27  1  0  0  0
 21 22  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 26  1  0  0  0
 25 42  1  0  0  0
 27 28  2  0  0  0
M  END

>  <Chemical Name>
(S)-2-(6-fluoro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-(4-(trifluoromethyl)phenyl)ethyl)acetamide

>  <PubChem CID>
121349806

>  <Formula>
C18H14F4N4O2

>  <Molecular Weight>
394.330000

>  <IUPAC Name>
2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

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

>  <InChI Key>
SEVBEOMRNZHSKQ-JTQLQIEISA-N

