
 CHEMBL3596471

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.2113    0.1004    1.8158 C   0  0  0  0  0
   -0.2007    0.3455    2.3493 C   0  0  0  0  0
   -0.7715    1.5604    1.7713 N   0  0  0  0  0
   -0.8227    1.4820    0.3118 C   0  0  0  0  0
    0.5695    1.2587   -0.2805 C   0  0  0  0  0
    1.2445   -0.0358    0.2633 C   0  0  0  0  0
    2.7365   -0.0615   -0.1770 C   0  0  0  0  0
    2.8555    0.0621   -1.5969 O   0  0  0  0  0
    4.2160    0.0075   -2.0230 C   0  0  0  0  0
    4.2737   -0.0481   -3.5302 C   0  0  0  0  0
    5.2881    0.6157   -4.2275 C   0  0  0  0  0
    5.3597    0.5456   -5.6253 C   0  0  0  0  0
    4.3897   -0.1990   -6.3236 C   0  0  0  0  0
    3.3690   -0.8988   -5.6577 C   0  0  0  0  0
    3.3469   -0.8197   -4.2538 C   0  0  0  0  0
    2.3545   -1.6846   -6.3999 C   0  0  0  0  0
    1.0152   -1.7390   -5.9659 C   0  0  0  0  0
    0.0663   -2.4869   -6.6637 C   0  0  0  0  0
    0.4126   -3.1865   -7.8098 C   0  0  0  0  0
    1.7269   -3.1429   -8.2645 C   0  0  0  0  0
    2.6864   -2.4044   -7.5632 C   0  0  0  0  0
   -1.2306   -2.5537   -6.2461 O   0  0  0  0  0
    6.4556    1.2459   -6.3894 C   0  0  0  0  0
    7.2175    0.3795   -7.1151 F   0  0  0  0  0
    5.9744    2.1571   -7.2798 F   0  0  0  0  0
    7.3274    1.9272   -5.5923 F   0  0  0  0  0
    0.5813   -1.3434   -0.2470 C   0  0  0  0  0
    0.5925   -2.5269    0.5159 C   0  0  0  0  0
    0.0150   -3.7106    0.0434 C   0  0  0  0  0
   -0.5743   -3.7480   -1.2140 C   0  0  0  0  0
   -0.5750   -2.6046   -2.0026 C   0  0  0  0  0
    0.0031   -1.4218   -1.5291 C   0  0  0  0  0
    1.8373    0.9537    2.1152 H   0  0  0  0  0
    1.6573   -0.7629    2.3200 H   0  0  0  0  0
   -0.1514    0.4688    3.4371 H   0  0  0  0  0
   -0.8549   -0.5128    2.1583 H   0  0  0  0  0
   -1.7166    1.6925    2.1324 H   0  0  0  0  0
   -1.5180    0.6953   -0.0029 H   0  0  0  0  0
   -1.2222    2.4276   -0.0713 H   0  0  0  0  0
    0.5078    1.2763   -1.3732 H   0  0  0  0  0
    1.1956    2.1240   -0.0180 H   0  0  0  0  0
    3.2147   -0.9943    0.1481 H   0  0  0  0  0
    3.2790    0.7743    0.2821 H   0  0  0  0  0
    4.7091   -0.8848   -1.6189 H   0  0  0  0  0
    4.7303    0.9026   -1.6548 H   0  0  0  0  0
    6.0310    1.1949   -3.6790 H   0  0  0  0  0
    4.4392   -0.2185   -7.4126 H   0  0  0  0  0
    2.5925   -1.3707   -3.6924 H   0  0  0  0  0
    0.7135   -1.1854   -5.0802 H   0  0  0  0  0
   -0.3366   -3.7614   -8.3456 H   0  0  0  0  0
    2.0082   -3.6871   -9.1618 H   0  0  0  0  0
    3.7080   -2.4118   -7.9352 H   0  0  0  0  0
   -1.3366   -1.9726   -5.4766 H   0  0  0  0  0
    1.0597   -2.5668    1.4954 H   0  0  0  0  0
    0.0358   -4.6066    0.6586 H   0  0  0  0  0
   -1.0181   -4.6688   -1.5830 H   0  0  0  0  0
   -1.0163   -2.6364   -2.9940 H   0  0  0  0  0
    0.0103   -0.5664   -2.1980 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 27  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596471

>  <PubChem CID>
24784192

>  <Formula>
C26H26F3NO2

>  <Molecular Weight>
441.494000

>  <IUPAC Name>
3-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]phenol

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC(=CC=C3)O)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)C3=CC(=CC=C3)O)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H26F3NO2/c27-26(28,29)23-14-19(13-21(15-23)20-5-4-8-24(31)16-20)17-32-18-25(9-11-30-12-10-25)22-6-2-1-3-7-22/h1-8,13-16,30-31H,9-12,17-18H2

>  <InChI Key>
JIUPIJUTJMZDMM-UHFFFAOYSA-N

