
 CHEMBL234296

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0047    0.8708    0.2984 C   0  0  0  0  0
   -0.4985    1.1582    0.3504 C   0  0  0  0  0
   -1.3670    0.0000   -0.2160 C   0  0  0  0  0
   -0.9017   -1.3897    0.3147 C   0  0  0  0  0
    0.6208   -1.5909    0.3047 C   0  0  0  0  0
    1.3813   -0.4487    0.9986 C   0  0  0  0  0
    1.1069   -0.4493    2.5247 C   0  0  0  0  0
    1.9250    0.5632    3.2006 N   0  0  0  0  0
    1.3443    1.0374    4.4177 C   0  0  0  0  0
    1.9568    2.1568    5.0222 C   0  0  0  0  0
    1.3445    2.7427    6.1278 C   0  0  0  0  0
    0.1602    2.2013    6.6122 C   0  0  0  0  0
   -0.3557    1.0834    5.9812 C   0  0  0  0  0
    0.2154    0.4888    4.9086 N   0  0  0  0  0
    3.1832    2.6107    4.4809 N   0  0  0  0  0
    3.6917    3.8928    4.5834 C   0  0  0  0  0
    3.0647    4.8550    4.9989 O   0  0  0  0  0
    5.0947    3.9800    4.0560 C   0  0  0  0  0
    5.7227    5.3069    4.3754 C   0  0  0  0  0
    7.0743    5.1837    4.2897 F   0  0  0  0  0
    5.3626    6.2568    3.4871 F   0  0  0  0  0
    5.4611    5.7517    5.6180 F   0  0  0  0  0
   -1.2283   -0.0001   -1.6533 C   0  0  0  0  0
   -1.1178   -0.0002   -2.7990 N   0  0  0  0  0
   -2.8550    0.2388    0.1794 C   0  0  0  0  0
   -3.8761    0.4431   -0.7753 C   0  0  0  0  0
   -5.2055    0.6660   -0.3927 C   0  0  0  0  0
   -5.5542    0.6914    0.9523 C   0  0  0  0  0
   -4.5726    0.4929    1.9149 C   0  0  0  0  0
   -3.2503    0.2716    1.5276 C   0  0  0  0  0
   -2.3466    0.0904    2.4987 F   0  0  0  0  0
    1.3286    0.8217   -0.7494 H   0  0  0  0  0
    1.5481    1.7196    0.7260 H   0  0  0  0  0
   -0.6989    2.0871   -0.2026 H   0  0  0  0  0
   -0.7616    1.3862    1.3890 H   0  0  0  0  0
   -1.2485   -1.5600    1.3393 H   0  0  0  0  0
   -1.3650   -2.1938   -0.2748 H   0  0  0  0  0
    0.8625   -2.5472    0.7839 H   0  0  0  0  0
    0.9668   -1.6736   -0.7333 H   0  0  0  0  0
    2.4568   -0.6129    0.8503 H   0  0  0  0  0
    1.3552   -1.4331    2.9422 H   0  0  0  0  0
    0.0392   -0.2855    2.6889 H   0  0  0  0  0
    2.0071    1.3981    2.6274 H   0  0  0  0  0
    1.7812    3.5991    6.6316 H   0  0  0  0  0
   -0.3412    2.6359    7.4692 H   0  0  0  0  0
   -1.2801    0.6237    6.3212 H   0  0  0  0  0
    3.6366    1.9368    3.8696 H   0  0  0  0  0
    5.0746    3.8270    2.9709 H   0  0  0  0  0
    5.6858    3.1760    4.5053 H   0  0  0  0  0
   -3.6747    0.4386   -1.8462 H   0  0  0  0  0
   -5.9666    0.8213   -1.1550 H   0  0  0  0  0
   -6.5853    0.8660    1.2474 H   0  0  0  0  0
   -4.8231    0.5098    2.9711 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 25  1  0  0  0
  3 23  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  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  3  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234296

>  <PubChem CID>
44430681

>  <Formula>
C22H22F4N4O

>  <Molecular Weight>
434.439000

>  <IUPAC Name>
N-[2-[[4-cyano-4-(2-fluorophenyl)cyclohexyl]methylamino]pyridin-3-yl]-3,3,3-trifluoropropanamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(CCC1CNC2=C(C=CC=N2)NC(=O)CC(F)(F)F)(C#N)C3=CC=CC=C3F

>  <Isomeric SMILES>
C1CC(CCC1CNC2=C(C=CC=N2)NC(=O)CC(F)(F)F)(C#N)C3=CC=CC=C3F

>  <InChI Std. ID>
InChI=1S/C22H22F4N4O/c23-17-5-2-1-4-16(17)21(14-27)9-7-15(8-10-21)13-29-20-18(6-3-11-28-20)30-19(31)12-22(24,25)26/h1-6,11,15H,7-10,12-13H2,(H,28,29)(H,30,31)

>  <InChI Key>
BNJMGZZJFFELEK-UHFFFAOYSA-N

