
 CHEMBL268938

 68 73  0  0  0  0  0  0  0  0999 V2000
    4.0160   -0.2647    2.4215 C   0  0  0  0  0
    3.8249    0.0090    1.0120 N   0  0  0  0  0
    4.3184    1.1185    0.3731 C   0  0  0  0  0
    4.0010    1.0193   -0.9599 C   0  0  0  0  0
    3.2768   -0.1830   -1.1238 C   0  0  0  0  0
    3.1143   -0.7790    0.1220 C   0  0  0  0  0
    2.4473   -2.0255    0.4738 C   0  0  0  0  0
    2.8743   -2.7418    1.3800 O   0  0  0  0  0
    1.3109   -2.4066   -0.2607 N   0  0  0  0  0
    0.3180   -1.4197   -0.7034 C   0  0  0  0  0
   -0.5789   -1.9615   -1.8219 C   0  0  0  0  0
   -1.2440   -3.2668   -1.3934 C   0  0  0  0  0
   -2.5874   -3.4636   -1.3167 C   0  0  0  0  0
   -3.4915   -2.3248   -1.6240 C   0  0  0  0  0
   -3.8077   -1.3865   -0.6361 C   0  0  0  0  0
   -4.7053   -0.3488   -0.9104 C   0  0  0  0  0
   -5.3181   -0.2197   -2.1707 C   0  0  0  0  0
   -4.9796   -1.1705   -3.1516 C   0  0  0  0  0
   -4.0783   -2.2089   -2.8860 C   0  0  0  0  0
   -6.2814    0.8714   -2.4498 C   0  0  0  0  0
   -6.3182    1.5166   -3.6997 C   0  0  0  0  0
   -7.2264    2.5468   -3.9660 C   0  0  0  0  0
   -8.1148    2.9669   -2.9797 C   0  0  0  0  0
   -8.0996    2.3517   -1.7274 C   0  0  0  0  0
   -7.1966    1.3085   -1.4725 C   0  0  0  0  0
   -8.9974    2.7886   -0.6997 C   0  0  0  0  0
   -9.7169    3.1434    0.1411 N   0  0  0  0  0
   -3.1259   -4.7391   -0.9315 C   0  0  0  0  0
   -2.6877   -5.9742   -1.0956 N   0  0  0  0  0
   -3.6051   -6.7969   -0.4931 C   0  0  0  0  0
   -4.6543   -6.0589    0.0358 C   0  0  0  0  0
   -4.3407   -4.7621   -0.2770 N   0  0  0  0  0
   -5.7338   -6.6274    0.7163 C   0  0  0  0  0
   -5.7270   -8.0275    0.8609 C   0  0  0  0  0
   -4.6756   -8.7775    0.3282 C   0  0  0  0  0
   -3.6071   -8.1888   -0.3527 C   0  0  0  0  0
   -4.6801  -10.1103    0.4713 F   0  0  0  0  0
   -6.8329   -8.7427    1.5832 C   0  0  0  0  0
   -7.4971   -9.6309    0.7947 F   0  0  0  0  0
   -6.3973   -9.4398    2.6679 F   0  0  0  0  0
   -7.7899   -7.8926    2.0587 F   0  0  0  0  0
   -0.1623   -4.2786   -1.0322 C   0  0  0  0  0
    0.7587   -3.7255    0.0619 C   0  0  0  0  0
    4.6703    0.4974    2.8536 H   0  0  0  0  0
    4.4918   -1.2415    2.5321 H   0  0  0  0  0
    3.0411   -0.2376    2.9141 H   0  0  0  0  0
    4.8747    1.8752    0.9114 H   0  0  0  0  0
    4.2770    1.7265   -1.7313 H   0  0  0  0  0
    2.9039   -0.5803   -2.0594 H   0  0  0  0  0
    0.7844   -0.4934   -1.0380 H   0  0  0  0  0
   -0.2861   -1.1580    0.1752 H   0  0  0  0  0
   -1.2899   -1.1834   -2.1111 H   0  0  0  0  0
    0.0291   -2.1615   -2.7144 H   0  0  0  0  0
   -3.3595   -1.4553    0.3532 H   0  0  0  0  0
   -4.9124    0.3704   -0.1199 H   0  0  0  0  0
   -5.4293   -1.1261   -4.1421 H   0  0  0  0  0
   -3.8441   -2.9281   -3.6691 H   0  0  0  0  0
   -5.6227    1.2319   -4.4876 H   0  0  0  0  0
   -7.2322    3.0247   -4.9433 H   0  0  0  0  0
   -8.8122    3.7747   -3.1932 H   0  0  0  0  0
   -7.2182    0.8281   -0.4951 H   0  0  0  0  0
   -4.8964   -3.9510   -0.0490 H   0  0  0  0  0
   -6.5376   -6.0170    1.1189 H   0  0  0  0  0
   -2.8018   -8.7918   -0.7543 H   0  0  0  0  0
   -0.5443   -5.2358   -0.6790 H   0  0  0  0  0
    0.4258   -4.4924   -1.9341 H   0  0  0  0  0
    0.2120   -3.6312    1.0094 H   0  0  0  0  0
    1.5791   -4.4339    0.2270 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 43  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 11 52  1  0  0  0
 11 53  1  0  0  0
 12 42  1  0  0  0
 12 13  2  0  0  0
 13 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 56  1  0  0  0
 19 57  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 61  1  0  0  0
 26 27  3  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 36  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 38  1  0  0  0
 35 36  2  0  0  0
 35 37  1  0  0  0
 36 64  1  0  0  0
 38 41  1  0  0  0
 38 40  1  0  0  0
 38 39  1  0  0  0
 42 43  1  0  0  0
 42 65  1  0  0  0
 42 66  1  0  0  0
 43 67  1  0  0  0
 43 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL268938

>  <PubChem CID>
44413473

>  <Formula>
C33H25F4N5O

>  <Molecular Weight>
583.591000

>  <IUPAC Name>
3-[4-[[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-ylidene]methyl]phenyl]benzonitrile

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C=CC=C1C(=O)N2CCC(=C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F)CC2

>  <Isomeric SMILES>
CN1C=CC=C1C(=O)N2CCC(=C(C3=CC=C(C=C3)C4=CC=CC(=C4)C#N)C5=NC6=C(N5)C=C(C(=C6)F)C(F)(F)F)CC2

>  <InChI Std. ID>
InChI=1S/C33H25F4N5O/c1-41-13-3-6-29(41)32(43)42-14-11-23(12-15-42)30(22-9-7-21(8-10-22)24-5-2-4-20(16-24)19-38)31-39-27-17-25(33(35,36)37)26(34)18-28(27)40-31/h2-10,13,16-18H,11-12,14-15H2,1H3,(H,39,40)

>  <InChI Key>
AIHZWBYMNAHLJI-UHFFFAOYSA-N

