
 CHEMBL262918

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.1316    1.8943   -0.0832 C   0  0  0  0  0
   -0.3873    2.0285    0.0606 C   0  0  0  0  0
   -1.0932    0.8868   -0.5544 N   0  0  0  0  0
   -0.6305   -0.3977    0.0143 C   0  0  0  0  0
    0.8875   -0.5711   -0.0721 C   0  0  0  0  0
    1.6483    0.6020    0.5616 C   0  0  0  0  0
    1.5060    0.6907    2.0979 C   0  0  0  0  0
    2.0404   -0.4885    2.8692 C   0  0  0  0  0
    3.4006   -0.8194    2.8232 C   0  0  0  0  0
    3.8913   -1.8828    3.5798 C   0  0  0  0  0
    3.0223   -2.6091    4.3834 C   0  0  0  0  0
    1.6709   -2.2965    4.4471 C   0  0  0  0  0
    1.1781   -1.2342    3.6884 C   0  0  0  0  0
    3.4958   -3.6266    5.1160 F   0  0  0  0  0
   -2.5586    0.9948   -0.3541 C   0  0  0  0  0
   -3.2362    2.2326   -0.9684 C   0  0  0  0  0
   -3.1171    2.3124   -2.4914 C   0  0  0  0  0
   -1.7450    2.4311   -2.9399 N   0  0  0  0  0
   -1.1188    3.6630   -3.0033 C   0  0  0  0  0
   -1.7045    4.7164   -2.7976 O   0  0  0  0  0
    0.2121    3.5023   -3.3266 N   0  0  0  0  0
    1.1955    4.4958   -3.4885 C   0  0  0  0  0
    0.9671    5.8583   -3.2976 C   0  0  0  0  0
    1.9910    6.7858   -3.5109 C   0  0  0  0  0
    3.2562    6.3593   -3.9115 C   0  0  0  0  0
    3.5131    4.9954   -4.0953 C   0  0  0  0  0
    2.4742    4.0722   -3.8759 C   0  0  0  0  0
    4.8717    4.5054   -4.5273 C   0  0  0  0  0
    5.4376    3.6716   -3.6104 F   0  0  0  0  0
    4.8238    3.7991   -5.6910 F   0  0  0  0  0
    5.7761    5.5027   -4.7329 F   0  0  0  0  0
    1.3984    1.8960   -1.1485 H   0  0  0  0  0
    1.6238    2.7672    0.3614 H   0  0  0  0  0
   -0.6685    2.9654   -0.4258 H   0  0  0  0  0
   -0.6691    2.1409    1.1137 H   0  0  0  0  0
   -0.9499   -0.5002    1.0588 H   0  0  0  0  0
   -1.0935   -1.2227   -0.5422 H   0  0  0  0  0
    1.1792   -1.5211    0.3895 H   0  0  0  0  0
    1.1737   -0.6474   -1.1302 H   0  0  0  0  0
    2.7117    0.4956    0.3110 H   0  0  0  0  0
    0.4586    0.8426    2.3800 H   0  0  0  0  0
    2.0329    1.5849    2.4566 H   0  0  0  0  0
    4.0890   -0.2424    2.2083 H   0  0  0  0  0
    4.9442   -2.1432    3.5544 H   0  0  0  0  0
    1.0133   -2.8728    5.0885 H   0  0  0  0  0
    0.1212   -0.9880    3.7518 H   0  0  0  0  0
   -2.7904    0.9741    0.7194 H   0  0  0  0  0
   -3.0369    0.1090   -0.7930 H   0  0  0  0  0
   -2.8555    3.1492   -0.5049 H   0  0  0  0  0
   -4.3031    2.1880   -0.7145 H   0  0  0  0  0
   -3.6931    3.1683   -2.8598 H   0  0  0  0  0
   -3.5266    1.4070   -2.9496 H   0  0  0  0  0
   -1.1566    1.6745   -2.6069 H   0  0  0  0  0
    0.4817    2.5537   -3.5366 H   0  0  0  0  0
   -0.0044    6.2343   -2.9910 H   0  0  0  0  0
    1.7926    7.8461   -3.3694 H   0  0  0  0  0
    4.0382    7.0978   -4.0817 H   0  0  0  0  0
    2.6774    3.0123   -4.0213 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 45  1  0  0  0
 13 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL262918

>  <PubChem CID>
22393474

>  <Formula>
C23H27F4N3O

>  <Molecular Weight>
437.483000

>  <IUPAC Name>
1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

>  <XlogP>
5.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC1CC2=CC=C(C=C2)F)CCCNC(=O)NC3=CC=CC(=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCC1CC2=CC=C(C=C2)F)CCCNC(=O)NC3=CC=CC(=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H27F4N3O/c24-20-7-5-17(6-8-20)15-18-9-13-30(14-10-18)12-2-11-28-22(31)29-21-4-1-3-19(16-21)23(25,26)27/h1,3-8,16,18H,2,9-15H2,(H2,28,29,31)

>  <InChI Key>
APVMWUNIKUFKIJ-UHFFFAOYSA-N

