
 CHEMBL1270464

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.6577   -0.1451    0.7892 C   0  0  0  0  0
    3.9769    0.5203    1.1878 C   0  0  0  0  0
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    3.0551    2.7204    1.5026 C   0  0  0  0  0
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    5.1573    5.8904    1.3683 C   0  0  0  0  0
    4.6700    4.5583    1.7648 N   0  0  0  0  0
    6.2395    5.2542   -0.7732 N   0  0  0  0  0
    7.5242    5.7567   -0.8609 C   0  0  0  0  0
    8.5081    4.8514   -0.7907 N   0  0  0  0  0
    9.7679    5.3084   -0.9325 C   0  0  0  0  0
   10.0784    6.6288   -1.1369 C   0  0  0  0  0
    9.0047    7.4769   -1.1821 C   0  0  0  0  0
    7.7287    7.0697   -1.0422 N   0  0  0  0  0
    2.2300    5.0471    1.9771 C   0  0  0  0  0
    1.2447    5.8139    1.3301 C   0  0  0  0  0
    0.2787    6.5223    2.0547 C   0  0  0  0  0
    0.2561    6.4584    3.4427 C   0  0  0  0  0
    1.2068    5.6947    4.1103 C   0  0  0  0  0
    2.1858    5.0072    3.3865 C   0  0  0  0  0
    1.8322    0.2273    1.4041 H   0  0  0  0  0
    2.7013   -1.2318    0.9163 H   0  0  0  0  0
    2.3970    0.0755   -0.2521 H   0  0  0  0  0
    4.1067    0.4473    2.2749 H   0  0  0  0  0
    4.5400    0.3871   -1.4939 H   0  0  0  0  0
    8.0686   -2.0706   -1.2576 H   0  0  0  0  0
    6.0312   -0.8754    2.3448 H   0  0  0  0  0
    3.1106    2.5036    2.5768 H   0  0  0  0  0
    2.0501    2.4593    1.1510 H   0  0  0  0  0
    2.3338    4.2740   -0.7497 H   0  0  0  0  0
    3.9645    3.6696   -0.7928 H   0  0  0  0  0
    3.9531    5.7919   -1.8858 H   0  0  0  0  0
    3.1696    6.5912   -0.5362 H   0  0  0  0  0
    5.4295    7.1712   -0.3547 H   0  0  0  0  0
    6.1520    6.0295    1.8082 H   0  0  0  0  0
    4.5203    6.6617    1.8186 H   0  0  0  0  0
    5.3086    3.8462    1.4054 H   0  0  0  0  0
    6.3041    4.3054   -0.4278 H   0  0  0  0  0
   10.5431    4.5498   -0.8798 H   0  0  0  0  0
   11.0950    6.9744   -1.2562 H   0  0  0  0  0
    9.1303    8.5437   -1.3424 H   0  0  0  0  0
    1.1985    5.8890    0.2483 H   0  0  0  0  0
   -0.4579    7.1240    1.5279 H   0  0  0  0  0
   -0.4984    7.0046    4.0028 H   0  0  0  0  0
    1.1943    5.6379    5.1958 H   0  0  0  0  0
    2.9319    4.4373    3.9381 H   0  0  0  0  0
  1  2  1  0  0  0
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  2 17  1  0  0  0
  2  3  1  0  0  0
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  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 44  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
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 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1270464

>  <PubChem CID>
52945787

>  <Formula>
C26H26F6N4O

>  <Molecular Weight>
524.511000

>  <IUPAC Name>
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrimidin-2-amine

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OCC2(CCC(CN2)NC3=NC=CC=N3)C4=CC=CC=C4

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC[C@]2(CC[C@@H](CN2)NC3=NC=CC=N3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1

>  <InChI Key>
ANSDKCGTAPTVGF-OUPRXKBMSA-N

