
 CHEMBL1771432

 44 46  0  0  0  0  0  0  0  0999 V2000
   -0.6407    2.1477   -1.7376 C   0  0  0  0  0
   -0.0800    2.5752   -0.4571 N   0  0  0  0  0
   -0.5678    1.8461    0.7128 C   0  0  0  0  0
    1.2384    3.0466   -0.4152 C   0  0  0  0  0
    1.8054    3.5397    0.7705 C   0  0  0  0  0
    3.1083    4.0641    0.8176 C   0  0  0  0  0
    3.8916    4.1293   -0.3344 C   0  0  0  0  0
    3.3572    3.6313   -1.5171 C   0  0  0  0  0
    2.0549    3.1085   -1.5536 C   0  0  0  0  0
    5.1699    4.7235   -0.2280 N   0  0  0  0  0
    6.0387    5.0222   -1.2702 C   0  0  0  0  0
    5.8361    4.7477   -2.4449 O   0  0  0  0  0
    7.1529    5.7103   -0.8025 N   0  0  0  0  0
    8.2207    6.2539   -1.5757 C   0  0  0  0  0
    9.1690    7.1318   -0.9648 C   0  0  0  0  0
    9.1592    7.5058    0.4049 C   0  0  0  0  0
   10.1017    8.3849    0.9320 C   0  0  0  0  0
   11.0769    8.9133    0.1025 C   0  0  0  0  0
   11.1169    8.5628   -1.2579 C   0  0  0  0  0
   10.1847    7.6770   -1.7961 C   0  0  0  0  0
   10.2759    7.3791   -3.0983 N   0  0  0  0  0
    9.3806    6.5348   -3.6390 C   0  0  0  0  0
    8.3536    5.9559   -2.9294 C   0  0  0  0  0
   12.1742    9.1530   -2.1548 C   0  0  0  0  0
   12.9990    8.2277   -2.7210 F   0  0  0  0  0
   11.6719    9.9080   -3.1708 F   0  0  0  0  0
   13.0144    9.9978   -1.4787 F   0  0  0  0  0
   -0.5486    2.9339   -2.4956 H   0  0  0  0  0
   -1.7135    1.9454   -1.6420 H   0  0  0  0  0
   -0.1571    1.2324   -2.0955 H   0  0  0  0  0
   -1.5750    1.4504    0.5377 H   0  0  0  0  0
   -0.6489    2.4972    1.5891 H   0  0  0  0  0
    0.0841    0.9969    0.9472 H   0  0  0  0  0
    1.2267    3.5640    1.6894 H   0  0  0  0  0
    3.4741    4.4451    1.7663 H   0  0  0  0  0
    3.9151    3.6321   -2.4472 H   0  0  0  0  0
    1.7072    2.7457   -2.5159 H   0  0  0  0  0
    5.4334    5.0239    0.6965 H   0  0  0  0  0
    7.1443    5.9314    0.1759 H   0  0  0  0  0
    8.4134    7.1240    1.0941 H   0  0  0  0  0
   10.0713    8.6584    1.9840 H   0  0  0  0  0
   11.8091    9.6068    0.5140 H   0  0  0  0  0
    9.5129    6.3295   -4.6976 H   0  0  0  0  0
    7.6943    5.2827   -3.4612 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  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 23  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1771432

>  <PubChem CID>
54584536

>  <Formula>
C19H17F3N4O

>  <Molecular Weight>
374.367000

>  <IUPAC Name>
1-[4-(dimethylamino)phenyl]-3-[8-(trifluoromethyl)quinolin-4-yl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)C1=CC=C(C=C1)NC(=O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F

>  <Isomeric SMILES>
CN(C)C1=CC=C(C=C1)NC(=O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C19H17F3N4O/c1-26(2)13-8-6-12(7-9-13)24-18(27)25-16-10-11-23-17-14(16)4-3-5-15(17)19(20,21)22/h3-11H,1-2H3,(H2,23,24,25,27)

>  <InChI Key>
AFTZTGOCCYQNTB-UHFFFAOYSA-N

