
 CHEMBL217928

 71 73  0  0  0  0  0  0  0  0999 V2000
    3.1197   -2.9023   -0.4900 C   0  0  0  0  0
    2.3188   -1.6272   -0.5694 C   0  0  0  0  0
    1.0927   -1.6473   -0.6836 O   0  0  0  0  0
    3.0221   -0.3134   -0.5123 C   0  0  0  0  0
    2.2678    0.8635   -0.5995 C   0  0  0  0  0
    2.9090    2.1034   -0.5600 C   0  0  0  0  0
    4.3043    2.1665   -0.4222 C   0  0  0  0  0
    5.0646    0.9973   -0.3365 C   0  0  0  0  0
    4.4131   -0.2379   -0.3825 C   0  0  0  0  0
    6.4664    1.1272   -0.2320 N   0  0  0  0  0
    7.3758    0.1058   -0.0668 C   0  0  0  0  0
    7.1108   -1.0820    0.0757 O   0  0  0  0  0
    8.6771    0.5608   -0.1107 N   0  0  0  0  0
    9.7481   -0.3851    0.1261 C   0  0  0  0  0
   11.0669    0.0706   -0.4827 C   0  0  0  0  0
   12.1325   -1.0099   -0.2681 C   0  0  0  0  0
   13.4974   -0.6701   -0.9071 C   0  0  0  0  0
   14.5375   -1.7629   -0.5779 C   0  0  0  0  0
   14.3064   -3.0719   -1.3507 C   0  0  0  0  0
   14.1635   -2.7633   -2.8489 C   0  0  0  0  0
   13.1338   -1.6641   -3.1116 C   0  0  0  0  0
   13.3689   -0.4220   -2.3600 N   0  0  0  0  0
   14.5135    0.3539   -2.9146 C   0  0  0  0  0
   14.5991    1.8665   -2.5972 C   0  0  0  0  0
   15.8924    2.2734   -2.6370 F   0  0  0  0  0
   13.9218    2.5992   -3.5110 F   0  0  0  0  0
   14.1213    2.1918   -1.3774 F   0  0  0  0  0
   15.4541   -4.0608   -1.0618 C   0  0  0  0  0
   15.1920   -5.4532   -1.5857 C   0  0  0  0  0
   15.6468   -5.8312   -2.8585 C   0  0  0  0  0
   15.3728   -7.1051   -3.3565 C   0  0  0  0  0
   14.6544   -8.0044   -2.5788 C   0  0  0  0  0
   14.2030   -7.6537   -1.3124 C   0  0  0  0  0
   14.4676   -6.3764   -0.8160 C   0  0  0  0  0
   14.3911   -9.2270   -3.0585 F   0  0  0  0  0
    2.1486    3.3804   -0.6555 C   0  0  0  0  0
    2.6533    4.4169   -0.2300 O   0  0  0  0  0
    0.7793    3.3652   -1.2832 C   0  0  0  0  0
    3.8320   -2.9555   -1.3178 H   0  0  0  0  0
    2.4430   -3.7582   -0.5736 H   0  0  0  0  0
    3.6327   -2.9675    0.4732 H   0  0  0  0  0
    1.1859    0.7928   -0.6870 H   0  0  0  0  0
    4.7870    3.1417   -0.3860 H   0  0  0  0  0
    4.9795   -1.1534   -0.3320 H   0  0  0  0  0
    6.8459    2.0602   -0.2920 H   0  0  0  0  0
    8.8410    1.5169    0.1643 H   0  0  0  0  0
    9.4673   -1.3577   -0.2954 H   0  0  0  0  0
    9.8406   -0.5089    1.2109 H   0  0  0  0  0
   11.3878    1.0157   -0.0290 H   0  0  0  0  0
   10.9200    0.2622   -1.5521 H   0  0  0  0  0
   11.7529   -1.9661   -0.6460 H   0  0  0  0  0
   12.2749   -1.1481    0.8120 H   0  0  0  0  0
   13.8315    0.2440   -0.4053 H   0  0  0  0  0
   14.5265   -1.9666    0.5005 H   0  0  0  0  0
   15.5435   -1.3837   -0.7991 H   0  0  0  0  0
   13.3676   -3.5206   -1.0005 H   0  0  0  0  0
   15.1339   -2.4690   -3.2671 H   0  0  0  0  0
   13.8461   -3.6623   -3.3892 H   0  0  0  0  0
   13.0910   -1.4531   -4.1875 H   0  0  0  0  0
   12.1346   -2.0457   -2.8680 H   0  0  0  0  0
   14.4802    0.2922   -4.0105 H   0  0  0  0  0
   15.4612   -0.1142   -2.6265 H   0  0  0  0  0
   15.6175   -4.1290    0.0223 H   0  0  0  0  0
   16.3978   -3.6831   -1.4763 H   0  0  0  0  0
   16.2067   -5.1301   -3.4733 H   0  0  0  0  0
   15.7116   -7.3995   -4.3443 H   0  0  0  0  0
   13.6462   -8.3746   -0.7225 H   0  0  0  0  0
   14.1064   -6.1058    0.1739 H   0  0  0  0  0
    0.7768    2.7450   -2.1840 H   0  0  0  0  0
    0.5146    4.3828   -1.5867 H   0  0  0  0  0
    0.0395    3.0042   -0.5649 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 16 52  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 19 56  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
 21 59  1  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 23 62  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 67  1  0  0  0
 34 68  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 69  1  0  0  0
 38 70  1  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL217928

>  <PubChem CID>
44419305

>  <Formula>
C28H33F4N3O3

>  <Molecular Weight>
535.584000

>  <IUPAC Name>
1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-4-[(4-fluorophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-2-yl]propyl]urea

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)C1=CC(=CC(=C1)NC(=O)NCCCC2CC(CCN2CC(F)(F)F)CC3=CC=C(C=C3)F)C(=O)C

>  <Isomeric SMILES>
CC(=O)C1=CC(=CC(=C1)NC(=O)NCCC[C@H]2C[C@@H](CCN2CC(F)(F)F)CC3=CC=C(C=C3)F)C(=O)C

>  <InChI Std. ID>
InChI=1S/C28H33F4N3O3/c1-18(36)22-14-23(19(2)37)16-25(15-22)34-27(38)33-10-3-4-26-13-21(9-11-35(26)17-28(30,31)32)12-20-5-7-24(29)8-6-20/h5-8,14-16,21,26H,3-4,9-13,17H2,1-2H3,(H2,33,34,38)/t21-,26-/m0/s1

>  <InChI Key>
AKEDNWBVXPATHJ-LVXARBLLSA-N

