
 CHEMBL207780

 69 72  0  0  0  0  0  0  0  0999 V2000
   10.4402   -3.9372    1.7824 C   0  0  0  0  0
    9.3642   -4.1153    0.7434 C   0  0  0  0  0
    7.9873   -4.1206    1.0841 C   0  0  0  0  0
    7.0147   -4.3248    0.0742 C   0  0  0  0  0
    7.4390   -4.4457   -1.2586 C   0  0  0  0  0
    8.7905   -4.4100   -1.5939 C   0  0  0  0  0
    9.7473   -4.2508   -0.5987 C   0  0  0  0  0
    5.6444   -4.3728    0.4070 N   0  0  0  0  0
    4.5700   -4.9944   -0.2391 C   0  0  0  0  0
    4.7242   -6.1958   -0.9262 C   0  0  0  0  0
    3.6191   -6.8002   -1.5114 C   0  0  0  0  0
    2.3749   -6.2069   -1.3662 C   0  0  0  0  0
    2.2724   -5.0193   -0.6401 C   0  0  0  0  0
    3.3559   -4.4136   -0.0868 N   0  0  0  0  0
    0.8887   -4.4195   -0.3923 C   0  0  0  0  0
    0.3605   -3.3720   -1.3220 N   0  0  0  0  0
    0.7344   -3.6553   -2.7278 C   0  0  0  0  0
    0.4534   -2.5266   -3.7517 C   0  0  0  0  0
    1.2538   -1.2431   -3.4679 C   0  0  0  0  0
    2.7366   -1.3636   -3.8249 C   0  0  0  0  0
    2.9386   -1.8371   -5.2611 C   0  0  0  0  0
    2.1915   -3.1366   -5.5372 C   0  0  0  0  0
    0.7102   -3.0097   -5.1929 C   0  0  0  0  0
   -1.1149   -3.2943   -1.1516 C   0  0  0  0  0
   -1.6602   -1.9101   -0.8281 C   0  0  0  0  0
   -2.3310   -1.2069   -1.8515 C   0  0  0  0  0
   -2.8884    0.0543   -1.6386 C   0  0  0  0  0
   -2.7988    0.6454   -0.3885 C   0  0  0  0  0
   -2.1648   -0.0359    0.6475 C   0  0  0  0  0
   -1.6065   -1.3226    0.4578 C   0  0  0  0  0
   -0.9995   -1.9855    1.6762 C   0  0  0  0  0
    0.2959   -1.6306    1.8894 F   0  0  0  0  0
   -1.6617   -1.6438    2.8251 F   0  0  0  0  0
   -1.0350   -3.3468    1.6642 F   0  0  0  0  0
    7.5814   -3.9953    2.5338 C   0  0  0  0  0
   10.2756   -4.6070    2.6322 H   0  0  0  0  0
   10.4582   -2.8998    2.1301 H   0  0  0  0  0
   11.4298   -4.1761    1.3778 H   0  0  0  0  0
    6.7122   -4.5494   -2.0598 H   0  0  0  0  0
    9.0949   -4.5035   -2.6329 H   0  0  0  0  0
   10.7991   -4.2309   -0.8763 H   0  0  0  0  0
    5.3030   -3.5132    0.8268 H   0  0  0  0  0
    5.6965   -6.6742   -0.9890 H   0  0  0  0  0
    3.7281   -7.7354   -2.0524 H   0  0  0  0  0
    1.4953   -6.6753   -1.7962 H   0  0  0  0  0
    0.9201   -3.9867    0.6133 H   0  0  0  0  0
    0.1927   -5.2684   -0.3419 H   0  0  0  0  0
    0.2400   -4.5790   -3.0581 H   0  0  0  0  0
    1.8100   -3.8438   -2.7827 H   0  0  0  0  0
   -0.6083   -2.2816   -3.7083 H   0  0  0  0  0
    1.1524   -0.9440   -2.4187 H   0  0  0  0  0
    0.8221   -0.4264   -4.0620 H   0  0  0  0  0
    3.2232   -0.3902   -3.6927 H   0  0  0  0  0
    3.2326   -2.0573   -3.1366 H   0  0  0  0  0
    2.5862   -1.0615   -5.9530 H   0  0  0  0  0
    4.0071   -1.9767   -5.4591 H   0  0  0  0  0
    2.2979   -3.4021   -6.5954 H   0  0  0  0  0
    2.6429   -3.9531   -4.9622 H   0  0  0  0  0
    0.2514   -2.2935   -5.8877 H   0  0  0  0  0
    0.2082   -3.9691   -5.3663 H   0  0  0  0  0
   -1.4860   -3.9767   -0.3773 H   0  0  0  0  0
   -1.6226   -3.6752   -2.0494 H   0  0  0  0  0
   -2.4450   -1.6484   -2.8387 H   0  0  0  0  0
   -3.3960    0.5685   -2.4508 H   0  0  0  0  0
   -3.2312    1.6274   -0.2145 H   0  0  0  0  0
   -2.1206    0.4359    1.6297 H   0  0  0  0  0
    8.1598   -3.2102    3.0320 H   0  0  0  0  0
    7.7478   -4.9469    3.0490 H   0  0  0  0  0
    6.5314   -3.7179    2.6585 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 43  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 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 24 61  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 29  1  0  0  0
 28 65  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL207780

>  <PubChem CID>
21866580

>  <Formula>
C29H34F3N3

>  <Molecular Weight>
481.607000

>  <IUPAC Name>
6-[[cyclohexylmethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]-N-(2,3-dimethylphenyl)pyridin-2-amine

>  <XlogP>
8.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(C(=CC=C1)NC2=CC=CC(=N2)CN(CC3CCCCC3)CC4=CC=CC=C4C(F)(F)F)C

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)NC2=CC=CC(=N2)CN(CC3CCCCC3)CC4=CC=CC=C4C(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C29H34F3N3/c1-21-10-8-16-27(22(21)2)34-28-17-9-14-25(33-28)20-35(18-23-11-4-3-5-12-23)19-24-13-6-7-15-26(24)29(30,31)32/h6-10,13-17,23H,3-5,11-12,18-20H2,1-2H3,(H,33,34)

>  <InChI Key>
CKGSWJQEGHYAHM-UHFFFAOYSA-N

