
 CHEMBL211615

 71 75  0  0  0  0  0  0  0  0999 V2000
    1.9086    2.7326    2.6408 C   0  0  0  0  0
    3.3589    2.3031    2.8231 C   0  0  0  0  0
    3.8444    1.4396    1.7428 N   0  0  0  0  0
    3.6599   -0.0023    1.9937 C   0  0  0  0  0
    2.3534   -0.5491    1.4381 C   0  0  0  0  0
    4.4316    1.7625    0.5256 C   0  0  0  0  0
    4.7433    0.8387   -0.2406 O   0  0  0  0  0
    4.7139    3.0658    0.1354 N   0  0  0  0  0
    5.7399    3.1841   -0.9276 C   0  0  0  0  0
    5.6506    4.4518   -1.7979 C   0  0  0  0  0
    5.5893    5.6817   -0.9122 C   0  0  0  0  0
    6.4669    6.7179   -0.9203 C   0  0  0  0  0
    7.4433    6.8248   -2.0323 C   0  0  0  0  0
    8.7282    6.2961   -1.9453 C   0  0  0  0  0
    9.6420    6.4773   -2.9992 C   0  0  0  0  0
    9.3195    7.1989   -4.1702 C   0  0  0  0  0
    8.0099    7.7186   -4.2197 C   0  0  0  0  0
    7.0879    7.5325   -3.1812 C   0  0  0  0  0
   10.2961    7.3988   -5.2945 C   0  0  0  0  0
   11.5904    6.8386   -5.2799 C   0  0  0  0  0
   12.4986    7.0148   -6.3347 C   0  0  0  0  0
   12.1420    7.7619   -7.4506 C   0  0  0  0  0
   10.8767    8.3370   -7.5077 C   0  0  0  0  0
    9.9756    8.1575   -6.4430 C   0  0  0  0  0
   10.4857    9.1110   -8.6523 C   0  0  0  0  0
   10.1597    9.7376   -9.5707 N   0  0  0  0  0
    6.4343    7.6897    0.1375 C   0  0  0  0  0
    6.0998    7.5777    1.4116 N   0  0  0  0  0
    6.3430    8.7992    1.9841 C   0  0  0  0  0
    6.8343    9.6948    1.0443 C   0  0  0  0  0
    6.8784    8.9695   -0.1187 N   0  0  0  0  0
    7.1862   11.0129    1.3454 C   0  0  0  0  0
    7.0331   11.4216    2.6840 C   0  0  0  0  0
    6.5350   10.5261    3.6334 C   0  0  0  0  0
    6.1799    9.2148    3.3096 C   0  0  0  0  0
    6.3957   10.9251    4.9055 F   0  0  0  0  0
    7.4100   12.8067    3.1260 C   0  0  0  0  0
    6.3677   13.4989    3.6607 F   0  0  0  0  0
    8.3986   12.8143    4.0615 F   0  0  0  0  0
    7.8738   13.5810    2.1015 F   0  0  0  0  0
    4.3822    5.5520   -0.0091 C   0  0  0  0  0
    4.4686    4.3084    0.8733 C   0  0  0  0  0
    1.6570    3.5233    3.3547 H   0  0  0  0  0
    1.2264    1.8986    2.8273 H   0  0  0  0  0
    1.7053    3.0975    1.6296 H   0  0  0  0  0
    3.4435    1.7638    3.7745 H   0  0  0  0  0
    4.0247    3.1548    2.9530 H   0  0  0  0  0
    3.7174   -0.1961    3.0710 H   0  0  0  0  0
    4.4937   -0.5627    1.5543 H   0  0  0  0  0
    1.4892   -0.1128    1.9450 H   0  0  0  0  0
    2.3084   -1.6329    1.5863 H   0  0  0  0  0
    2.2547   -0.3449    0.3679 H   0  0  0  0  0
    5.7137    2.3188   -1.5986 H   0  0  0  0  0
    6.7123    3.1561   -0.4169 H   0  0  0  0  0
    6.5028    4.4578   -2.4838 H   0  0  0  0  0
    4.7484    4.4103   -2.4204 H   0  0  0  0  0
    9.0341    5.7381   -1.0622 H   0  0  0  0  0
   10.6227    6.0300   -2.8633 H   0  0  0  0  0
    7.6532    8.2869   -5.0731 H   0  0  0  0  0
    6.0896    7.9556   -3.2798 H   0  0  0  0  0
   11.9378    6.2371   -4.4444 H   0  0  0  0  0
   13.4855    6.5599   -6.2788 H   0  0  0  0  0
   12.8507    7.8887   -8.2662 H   0  0  0  0  0
    9.0040    8.6336   -6.5444 H   0  0  0  0  0
    7.2096    9.3058   -1.0110 H   0  0  0  0  0
    7.5724   11.6863    0.5850 H   0  0  0  0  0
    5.8027    8.5368    4.0654 H   0  0  0  0  0
    4.1880    6.4308    0.6087 H   0  0  0  0  0
    3.4948    5.4671   -0.6531 H   0  0  0  0  0
    5.2656    4.4188    1.6169 H   0  0  0  0  0
    3.5078    4.2564    1.3723 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2  3  1  0  0  0
  2 46  1  0  0  0
  2 47  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  4 49  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  5 52  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 41  1  0  0  0
 11 12  2  0  0  0
 12 27  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 15 16  2  0  0  0
 15 58  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 59  1  0  0  0
 18 60  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 21 22  2  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 64  1  0  0  0
 25 26  3  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 29 35  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 37  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 35 67  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
 41 42  1  0  0  0
 41 68  1  0  0  0
 41 69  1  0  0  0
 42 70  1  0  0  0
 42 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL211615

>  <PubChem CID>
11657090

>  <Formula>
C32H29F4N5O

>  <Molecular Weight>
575.612000

>  <IUPAC Name>
4-[[4-(3-cyanophenyl)phenyl]-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]methylidene]-N,N-diethylpiperidine-1-carboxamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN(CC)C(=O)N1CCC(=C(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C4=NC5=C(N4)C=C(C(=C5)F)C(F)(F)F)CC1

>  <Isomeric SMILES>
CCN(CC)C(=O)N1CCC(=C(C2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C4=NC5=C(N4)C=C(C(=C5)F)C(F)(F)F)CC1

>  <InChI Std. ID>
InChI=1S/C32H29F4N5O/c1-3-40(4-2)31(42)41-14-12-23(13-15-41)29(22-10-8-21(9-11-22)24-7-5-6-20(16-24)19-37)30-38-27-17-25(32(34,35)36)26(33)18-28(27)39-30/h5-11,16-18H,3-4,12-15H2,1-2H3,(H,38,39)

>  <InChI Key>
GNPDSBVWZVKOBO-UHFFFAOYSA-N

