
 CHEMBL3596451

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.2248   -0.0625    1.7171 C   0  0  0  0  0
   -0.1582    0.1946    2.3192 C   0  0  0  0  0
   -0.7152    1.4535    1.8342 N   0  0  0  0  0
   -0.8370    1.4425    0.3763 C   0  0  0  0  0
    0.5292    1.2634   -0.2852 C   0  0  0  0  0
    1.2395   -0.0477    0.1575 C   0  0  0  0  0
    2.7439   -0.0028   -0.2690 C   0  0  0  0  0
    2.9025    0.3003   -1.6587 O   0  0  0  0  0
    4.2672    0.2503   -2.0605 C   0  0  0  0  0
    4.3203    0.3329   -3.5655 C   0  0  0  0  0
    3.7890   -0.7026   -4.3481 C   0  0  0  0  0
    3.8350   -0.6458   -5.7490 C   0  0  0  0  0
    4.4032    0.4811   -6.3763 C   0  0  0  0  0
    4.9202    1.5347   -5.6086 C   0  0  0  0  0
    4.8942    1.4387   -4.2061 C   0  0  0  0  0
    5.5085    2.6856   -6.1988 N   0  0  0  0  0
    5.3716    3.2861   -7.4328 C   0  0  0  0  0
    6.2769    4.2449   -7.5352 N   0  0  0  0  0
    6.9175    4.3002   -6.3347 N   0  0  0  0  0
    6.4241    3.4043   -5.4981 N   0  0  0  0  0
    4.3031    2.9901   -8.3933 C   0  0  0  0  0
    3.9684    4.0705   -9.1421 F   0  0  0  0  0
    4.6617    2.0128   -9.2621 F   0  0  0  0  0
    3.1530    2.5803   -7.7978 F   0  0  0  0  0
    3.3017   -1.7862   -6.5873 C   0  0  0  0  0
    2.3459   -1.3787   -7.4657 F   0  0  0  0  0
    4.2769   -2.3661   -7.3396 F   0  0  0  0  0
    2.7416   -2.7902   -5.8601 F   0  0  0  0  0
    0.5934   -1.2974   -0.5004 C   0  0  0  0  0
    0.4149   -1.3495   -1.8980 C   0  0  0  0  0
   -0.1152   -2.4758   -2.5339 C   0  0  0  0  0
   -0.4937   -3.5827   -1.7849 C   0  0  0  0  0
   -0.3321   -3.5623   -0.4053 C   0  0  0  0  0
    0.2126   -2.4381    0.2279 C   0  0  0  0  0
    1.8911    0.7308    2.0881 H   0  0  0  0  0
    1.6439   -0.9940    2.1157 H   0  0  0  0  0
   -0.0614    0.2535    3.4092 H   0  0  0  0  0
   -0.8506   -0.6274    2.1125 H   0  0  0  0  0
   -1.6389    1.5929    2.2450 H   0  0  0  0  0
   -1.5373    0.6620    0.0547 H   0  0  0  0  0
   -1.2620    2.4005    0.0586 H   0  0  0  0  0
    0.4062    1.3265   -1.3719 H   0  0  0  0  0
    1.1583    2.1226   -0.0100 H   0  0  0  0  0
    3.2203   -0.9669   -0.0488 H   0  0  0  0  0
    3.2719    0.7734    0.2983 H   0  0  0  0  0
    4.7349   -0.6875   -1.7391 H   0  0  0  0  0
    4.8093    1.0839   -1.5992 H   0  0  0  0  0
    3.3356   -1.5633   -3.8513 H   0  0  0  0  0
    4.4588    0.4738   -7.4583 H   0  0  0  0  0
    5.2953    2.2448   -3.5900 H   0  0  0  0  0
    0.7139   -0.5135   -2.5261 H   0  0  0  0  0
   -0.2239   -2.4857   -3.6160 H   0  0  0  0  0
   -0.9055   -4.4599   -2.2766 H   0  0  0  0  0
   -0.6233   -4.4266    0.1854 H   0  0  0  0  0
    0.3304   -2.4958    1.3058 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 50  1  0  0  0
 16 20  1  0  0  0
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 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
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 21 24  1  0  0  0
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 25 28  1  0  0  0
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 31 32  2  0  0  0
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 34 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3596451

>  <PubChem CID>
24785445

>  <Formula>
C22H21F6N5O

>  <Molecular Weight>
485.434000

>  <IUPAC Name>
4-phenyl-4-[[3-(trifluoromethyl)-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methoxymethyl]piperidine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)N3C(=NN=N3)C(F)(F)F)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CNCCC1(COCC2=CC(=CC(=C2)N3C(=NN=N3)C(F)(F)F)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H21F6N5O/c23-21(24,25)17-10-15(11-18(12-17)33-19(22(26,27)28)30-31-32-33)13-34-14-20(6-8-29-9-7-20)16-4-2-1-3-5-16/h1-5,10-12,29H,6-9,13-14H2

>  <InChI Key>
FCEHSHIDOMJCPN-UHFFFAOYSA-N

