
 CHEMBL425592

 48 49  0  0  0  0  0  0  0  0999 V2000
    1.3934   -0.0093    0.4177 C   0  0  0  0  0
    1.8329    0.8936   -0.6489 N   0  0  0  0  0
    0.6623    1.3768   -1.3894 C   0  0  0  0  0
    2.6017    2.0418   -0.1300 C   0  0  0  0  0
    3.9537    1.6367    0.4775 C   0  0  0  0  0
    4.7617    2.8437    0.9983 C   0  0  0  0  0
    4.0945    3.6599    2.0983 C   0  0  0  0  0
    4.3481    5.0420    2.1637 C   0  0  0  0  0
    3.7699    5.8315    3.1610 C   0  0  0  0  0
    2.9369    5.2455    4.1089 C   0  0  0  0  0
    2.6894    3.8757    4.0759 C   0  0  0  0  0
    3.2747    3.0845    3.0829 C   0  0  0  0  0
    2.2150    6.2151    5.3323 Cl  0  0  0  0  0
    6.0537    2.3852    1.4953 N   0  0  0  0  0
    7.1838    2.3823    0.7100 C   0  0  0  0  0
    7.1820    2.8033   -0.4384 O   0  0  0  0  0
    8.2586    1.8523    1.3912 N   0  0  0  0  0
    9.5979    1.7815    0.9598 C   0  0  0  0  0
   10.0775    2.4048   -0.1926 C   0  0  0  0  0
   11.4293    2.3079   -0.5454 C   0  0  0  0  0
   12.3274    1.5851    0.2504 C   0  0  0  0  0
   11.8435    0.9588    1.4072 C   0  0  0  0  0
   10.4933    1.0607    1.7593 C   0  0  0  0  0
   13.7862    1.4721   -0.1180 C   0  0  0  0  0
   14.6082    1.9119    0.8758 F   0  0  0  0  0
   14.1610    0.1868   -0.3684 F   0  0  0  0  0
   14.1295    2.1844   -1.2269 F   0  0  0  0  0
    2.2439   -0.5047    0.8955 H   0  0  0  0  0
    0.7723   -0.8153    0.0102 H   0  0  0  0  0
    0.8147    0.5120    1.1889 H   0  0  0  0  0
    0.1038    0.5373   -1.8185 H   0  0  0  0  0
    0.9697    2.0085   -2.2300 H   0  0  0  0  0
   -0.0185    1.9541   -0.7528 H   0  0  0  0  0
    1.9949    2.5959    0.5955 H   0  0  0  0  0
    2.8108    2.7312   -0.9587 H   0  0  0  0  0
    4.5440    1.1212   -0.2927 H   0  0  0  0  0
    3.8241    0.9103    1.2870 H   0  0  0  0  0
    4.9324    3.5083    0.1408 H   0  0  0  0  0
    5.0048    5.5125    1.4324 H   0  0  0  0  0
    3.9750    6.8984    3.1904 H   0  0  0  0  0
    2.0423    3.4169    4.8190 H   0  0  0  0  0
    3.0696    2.0169    3.0882 H   0  0  0  0  0
    6.1215    2.1387    2.4693 H   0  0  0  0  0
    8.0409    1.3790    2.2535 H   0  0  0  0  0
    9.4251    2.9865   -0.8376 H   0  0  0  0  0
   11.7727    2.8081   -1.4502 H   0  0  0  0  0
   12.5200    0.3884    2.0424 H   0  0  0  0  0
   10.1548    0.5633    2.6648 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  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 41  1  0  0  0
 12 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  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>
CHEMBL425592

>  <PubChem CID>
11684574

>  <Formula>
C19H21ClF3N3O

>  <Molecular Weight>
399.842000

>  <IUPAC Name>
1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H21ClF3N3O/c1-26(2)12-11-17(13-3-7-15(20)8-4-13)25-18(27)24-16-9-5-14(6-10-16)19(21,22)23/h3-10,17H,11-12H2,1-2H3,(H2,24,25,27)

>  <InChI Key>
DCVUYDAQCNKKHX-UHFFFAOYSA-N

