
 CHEMBL66224

 43 44  0  0  0  0  0  0  0  0999 V2000
    1.0039    0.7641   -0.1039 C   0  0  0  0  0
    2.4940    0.5260   -0.3913 C   0  0  0  0  0
    2.6800   -0.3847   -1.6167 C   0  0  0  0  0
    2.0137   -1.7300   -1.3958 C   0  0  0  0  0
    2.4682   -2.5201   -0.5765 O   0  0  0  0  0
    0.8796   -1.8981   -2.1684 N   0  0  0  0  0
   -0.0064   -2.9951   -2.1674 C   0  0  0  0  0
    0.1330   -4.1139   -1.3460 C   0  0  0  0  0
   -0.7877   -5.1656   -1.4149 C   0  0  0  0  0
   -1.8667   -5.1174   -2.3060 C   0  0  0  0  0
   -2.0109   -3.9879   -3.1236 C   0  0  0  0  0
   -1.0907   -2.9379   -3.0529 C   0  0  0  0  0
   -2.8562   -6.2520   -2.4046 C   0  0  0  0  0
   -4.1335   -5.8517   -2.1524 F   0  0  0  0  0
   -2.8799   -6.8120   -3.6457 F   0  0  0  0  0
   -2.6072   -7.2734   -1.5386 F   0  0  0  0  0
    3.0911    1.8685   -0.5631 N   0  0  0  0  0
    4.5374    1.8406   -0.8482 C   0  0  0  0  0
    5.1173    3.2623   -0.9771 C   0  0  0  0  0
    4.5655    4.0089   -2.1474 C   0  0  0  0  0
    5.1605    4.6291   -3.2247 C   0  0  0  0  0
    4.2148    5.1954   -4.0437 N   0  0  0  0  0
    3.0592    4.9174   -3.4856 C   0  0  0  0  0
    3.2196    4.1979   -2.3399 N   0  0  0  0  0
    0.8653    1.4516    0.7382 H   0  0  0  0  0
    0.4944   -0.1683    0.1632 H   0  0  0  0  0
    0.4941    1.1911   -0.9755 H   0  0  0  0  0
    2.9376    0.0496    0.4917 H   0  0  0  0  0
    3.7393   -0.6009   -1.7977 H   0  0  0  0  0
    2.2987    0.0991   -2.5233 H   0  0  0  0  0
    0.6503   -1.1517   -2.8129 H   0  0  0  0  0
    0.9513   -4.2033   -0.6387 H   0  0  0  0  0
   -0.6488   -6.0280   -0.7629 H   0  0  0  0  0
   -2.8422   -3.9231   -3.8239 H   0  0  0  0  0
   -1.2331   -2.0793   -3.7047 H   0  0  0  0  0
    2.9565    2.3848    0.3103 H   0  0  0  0  0
    4.7386    1.3088   -1.7838 H   0  0  0  0  0
    5.0619    1.3195   -0.0376 H   0  0  0  0  0
    6.2046    3.1878   -1.0798 H   0  0  0  0  0
    4.9247    3.8328   -0.0604 H   0  0  0  0  0
    6.2158    4.6997   -3.4562 H   0  0  0  0  0
    2.0877    5.2020   -3.8657 H   0  0  0  0  0
    2.4892    3.8177   -1.7527 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL66224

>  <PubChem CID>
13974539

>  <Formula>
C16H19F3N4O

>  <Molecular Weight>
340.350000

>  <IUPAC Name>
3-[2-(1H-imidazol-5-yl)ethylamino]-N-[4-(trifluoromethyl)phenyl]butanamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2

>  <Isomeric SMILES>
CC(CC(=O)NC1=CC=C(C=C1)C(F)(F)F)NCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C16H19F3N4O/c1-11(21-7-6-14-9-20-10-22-14)8-15(24)23-13-4-2-12(3-5-13)16(17,18)19/h2-5,9-11,21H,6-8H2,1H3,(H,20,22)(H,23,24)

>  <InChI Key>
YLUWMLNNKVWCEC-UHFFFAOYSA-N

