
 CHEMBL2333757

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.8041    2.7752   -3.1430 C   0  0  0  0  0
    2.1302    1.8688   -2.1375 C   0  0  0  0  0
    3.4442    1.4183   -2.0043 C   0  0  0  0  0
    4.4464    1.8518   -2.8875 C   0  0  0  0  0
    4.1045    2.7714   -3.8895 C   0  0  0  0  0
    2.7904    3.2280   -4.0171 C   0  0  0  0  0
    5.8854    1.4320   -2.7086 C   0  0  0  0  0
    5.9988    0.0706   -2.2287 N   0  0  0  0  0
    7.0971   -0.3199   -1.5011 C   0  0  0  0  0
    8.0405    0.4266   -1.2705 O   0  0  0  0  0
    6.9381   -1.6008   -1.0229 N   0  0  0  0  0
    7.8646   -2.3006   -0.2135 C   0  0  0  0  0
    7.4236   -3.3356    0.6196 C   0  0  0  0  0
    8.2428   -4.0826    1.4047 N   0  0  0  0  0
    9.5481   -3.7446    1.4114 C   0  0  0  0  0
   10.0810   -2.7288    0.6391 C   0  0  0  0  0
    9.2277   -2.0086   -0.1966 C   0  0  0  0  0
    6.0543   -3.5981    0.6419 O   0  0  0  0  0
    5.4767   -3.9986    1.8299 C   0  0  0  0  0
    5.9326   -3.6218    3.0963 C   0  0  0  0  0
    5.2836   -4.0756    4.2454 C   0  0  0  0  0
    4.1436   -4.8688    4.1355 C   0  0  0  0  0
    3.6349   -5.2101    2.8736 C   0  0  0  0  0
    4.3151   -4.7694    1.7219 C   0  0  0  0  0
    2.3725   -6.0245    2.7437 C   0  0  0  0  0
    1.3899   -5.3532    2.0809 F   0  0  0  0  0
    2.5625   -7.1840    2.0552 F   0  0  0  0  0
    1.8304   -6.3863    3.9404 F   0  0  0  0  0
    0.7842    3.1383   -3.2369 H   0  0  0  0  0
    1.3659    1.5234   -1.4466 H   0  0  0  0  0
    3.6842    0.7346   -1.1928 H   0  0  0  0  0
    4.8633    3.1518   -4.5702 H   0  0  0  0  0
    2.5383    3.9480   -4.7915 H   0  0  0  0  0
    6.3707    2.1195   -2.0065 H   0  0  0  0  0
    6.4249    1.4784   -3.6618 H   0  0  0  0  0
    5.5508   -0.6416   -2.7855 H   0  0  0  0  0
    5.9837   -1.9330   -0.9841 H   0  0  0  0  0
   10.1733   -4.3250    2.0840 H   0  0  0  0  0
   11.1395   -2.4961    0.6818 H   0  0  0  0  0
    9.6496   -1.2295   -0.8243 H   0  0  0  0  0
    6.8075   -2.9880    3.2124 H   0  0  0  0  0
    5.6719   -3.8082    5.2249 H   0  0  0  0  0
    3.6484   -5.2133    5.0426 H   0  0  0  0  0
    3.9347   -5.0331    0.7369 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 44  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2333757

>  <PubChem CID>
71574662

>  <Formula>
C20H16F3N3O2

>  <Molecular Weight>
387.362000

>  <IUPAC Name>
1-benzyl-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=O)NC2=C(N=CC=C2)OC3=CC=CC(=C3)C(F)(F)F

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=O)NC2=C(N=CC=C2)OC3=CC=CC(=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H16F3N3O2/c21-20(22,23)15-8-4-9-16(12-15)28-18-17(10-5-11-24-18)26-19(27)25-13-14-6-2-1-3-7-14/h1-12H,13H2,(H2,25,26,27)

>  <InChI Key>
BRAQTBZPTCUHQV-UHFFFAOYSA-N

