
 CHEMBL2153468

 66 70  0  0  0  0  0  0  0  0999 V2000
    3.5465    6.1328    0.7027 C   0  0  0  0  0
    3.7296    4.6175    0.7725 C   0  0  0  0  0
    2.3802    3.9197    0.7931 C   0  0  0  0  0
    1.6705    3.6186   -0.3759 C   0  0  0  0  0
    0.4139    3.0002   -0.3137 C   0  0  0  0  0
   -0.1933    2.6832    0.9140 C   0  0  0  0  0
    0.5239    3.0037    2.0791 C   0  0  0  0  0
    1.7879    3.6037    2.0218 C   0  0  0  0  0
   -1.5313    2.0468    0.9807 C   0  0  0  0  0
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   -4.0811    0.8475    1.1162 C   0  0  0  0  0
   -3.1138    0.5213    2.0567 C   0  0  0  0  0
   -1.8483    1.1099    1.9826 C   0  0  0  0  0
   -5.2864    0.2695    1.2002 F   0  0  0  0  0
   -4.8804    2.0619   -0.9060 C   0  0  0  0  0
   -5.3140    0.9581   -1.5752 F   0  0  0  0  0
   -5.9851    2.6332   -0.3532 F   0  0  0  0  0
   -4.4662    2.9310   -1.8739 F   0  0  0  0  0
    4.5597    4.1666   -0.3292 N   0  0  0  0  0
    5.4089    3.0744   -0.2385 C   0  0  0  0  0
    5.5754    2.4491    0.8041 O   0  0  0  0  0
    6.1360    2.7618   -1.5637 C   0  0  0  0  0
    7.1388    3.8712   -1.9003 C   0  0  0  0  0
    7.1204    4.5334   -3.1362 C   0  0  0  0  0
    8.0018    5.5902   -3.4031 C   0  0  0  0  0
    8.9413    6.0226   -2.4522 C   0  0  0  0  0
    8.9712    5.3346   -1.2276 C   0  0  0  0  0
    8.0943    4.2778   -0.9554 C   0  0  0  0  0
    9.8380    7.1739   -2.6938 C   0  0  0  0  0
   10.1644    7.8954   -1.5912 N   0  0  0  0  0
   10.9282    8.9829   -1.6998 C   0  0  0  0  0
   11.4168    9.4026   -2.9502 C   0  0  0  0  0
   12.2039   10.5611   -3.0249 C   0  0  0  0  0
   12.4863   11.2674   -1.8664 C   0  0  0  0  0
   11.9723   10.7809   -0.6820 C   0  0  0  0  0
   11.2119    9.6680   -0.5898 N   0  0  0  0  0
   11.1016    8.6511   -4.0866 C   0  0  0  0  0
   10.3043    7.5216   -3.9562 C   0  0  0  0  0
    6.8065    1.3796   -1.4521 C   0  0  0  0  0
    7.4246    1.0485   -2.6177 F   0  0  0  0  0
    7.7317    1.2845   -0.4757 F   0  0  0  0  0
    5.8721    0.4143   -1.2464 F   0  0  0  0  0
    5.0734    2.7520   -2.5702 O   0  0  0  0  0
    4.5179    6.6396    0.6979 H   0  0  0  0  0
    2.9760    6.5026    1.5618 H   0  0  0  0  0
    3.0144    6.4337   -0.2072 H   0  0  0  0  0
    4.2642    4.3762    1.7000 H   0  0  0  0  0
    2.0831    3.8592   -1.3525 H   0  0  0  0  0
   -0.0823    2.7628   -1.2525 H   0  0  0  0  0
    0.1023    2.8029    3.0618 H   0  0  0  0  0
    2.3045    3.8286    2.9534 H   0  0  0  0  0
   -2.3460    3.0899   -0.7358 H   0  0  0  0  0
   -3.3450   -0.1939    2.8405 H   0  0  0  0  0
   -1.1030    0.8155    2.7195 H   0  0  0  0  0
    4.3902    4.5419   -1.2569 H   0  0  0  0  0
    6.4037    4.2523   -3.9065 H   0  0  0  0  0
    7.9136    6.0942   -4.3630 H   0  0  0  0  0
    9.6813    5.6360   -0.4568 H   0  0  0  0  0
    8.1613    3.7966    0.0209 H   0  0  0  0  0
   12.5914   10.9128   -3.9772 H   0  0  0  0  0
   13.0885   12.1685   -1.8851 H   0  0  0  0  0
   12.1597   11.2873    0.2610 H   0  0  0  0  0
   11.4689    8.9393   -5.0677 H   0  0  0  0  0
   10.0643    6.9288   -4.8322 H   0  0  0  0  0
    4.5656    1.9309   -2.4144 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2 20  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 50  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 51  1  0  0  0
  8 52  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
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 14 55  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
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 21 23  1  0  0  0
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 23 40  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 38  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 38 39  2  0  0  0
 38 64  1  0  0  0
 39 65  1  0  0  0
 40 43  1  0  0  0
 40 42  1  0  0  0
 40 41  1  0  0  0
 44 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153468

>  <PubChem CID>
71460333

>  <Formula>
C32H22F7N3O2

>  <Molecular Weight>
613.536000

>  <IUPAC Name>
3,3,3-trifluoro-N-[(1S)-1-[4-[4-fluoro-3-(trifluoromethyl)phenyl]phenyl]ethyl]-2-hydroxy-2-[4-(1,8-naphthyridin-2-yl)phenyl]propanamide

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F)NC(=O)C(C3=CC=C(C=C3)C4=NC5=C(C=CC=N5)C=C4)(C(F)(F)F)O

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C2=CC(=C(C=C2)F)C(F)(F)F)NC(=O)C(C3=CC=C(C=C3)C4=NC5=C(C=CC=N5)C=C4)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C32H22F7N3O2/c1-18(19-4-6-20(7-5-19)23-10-14-26(33)25(17-23)31(34,35)36)41-29(43)30(44,32(37,38)39)24-12-8-21(9-13-24)27-15-11-22-3-2-16-40-28(22)42-27/h2-18,44H,1H3,(H,41,43)/t18-,30?/m0/s1

>  <InChI Key>
IRMAYPNFECPMPF-RZQQEOIVSA-N

