
 Befiradol

 49 51  0  0  0  0  0  0  0  0999 V2000
   12.2451    1.8042   -5.0543 C   0  0  0  0  0
   11.2826    1.6697   -3.9183 C   0  0  0  0  0
    9.9156    1.5667   -4.1456 C   0  0  0  0  0
    8.9876    1.4557   -3.1682 N   0  0  0  0  0
    9.4295    1.4680   -1.8850 C   0  0  0  0  0
   10.7793    1.5907   -1.5627 C   0  0  0  0  0
   11.7118    1.6960   -2.5918 C   0  0  0  0  0
    8.3938    1.2837   -0.7919 C   0  0  0  0  0
    8.5553    0.0486    0.0004 N   0  0  0  0  0
    8.4133   -1.1498   -0.8476 C   0  0  0  0  0
    8.4271   -2.4673   -0.0385 C   0  0  0  0  0
    9.6745   -2.6112    0.8412 C   0  0  0  0  0
    9.6956   -3.9672    1.5384 C   0  0  0  0  0
    9.5790   -5.0538    0.5648 N   0  0  0  0  0
    8.3767   -4.9833   -0.2627 C   0  0  0  0  0
    8.2869   -3.6538   -0.9962 C   0  0  0  0  0
   10.1748   -6.3104    0.7052 C   0  0  0  0  0
    9.7302   -7.3229    0.1648 O   0  0  0  0  0
   11.4176   -6.4777    1.4995 C   0  0  0  0  0
   11.5512   -7.6418    2.2712 C   0  0  0  0  0
   12.7340   -7.8811    2.9686 C   0  0  0  0  0
   13.7819   -6.9649    2.8937 C   0  0  0  0  0
   13.6664   -5.8175    2.1118 C   0  0  0  0  0
   12.4900   -5.5807    1.3968 C   0  0  0  0  0
   14.9263   -7.1761    3.5593 F   0  0  0  0  0
   12.8909   -9.3175    3.9043 Cl  0  0  0  0  0
    7.3320   -2.4597    0.7853 F   0  0  0  0  0
   11.9100    1.2211   -5.9187 H   0  0  0  0  0
   13.2356    1.4292   -4.7755 H   0  0  0  0  0
   12.3363    2.8542   -5.3484 H   0  0  0  0  0
    9.5115    1.5649   -5.1547 H   0  0  0  0  0
   11.0995    1.5830   -0.5256 H   0  0  0  0  0
   12.7678    1.7886   -2.3518 H   0  0  0  0  0
    7.3870    1.3178   -1.2268 H   0  0  0  0  0
    8.4643    2.1418   -0.1128 H   0  0  0  0  0
    7.8108    0.0233    0.7002 H   0  0  0  0  0
    9.2249   -1.1848   -1.5835 H   0  0  0  0  0
    7.4611   -1.0899   -1.3900 H   0  0  0  0  0
    9.6937   -1.8306    1.6100 H   0  0  0  0  0
   10.5777   -2.5013    0.2282 H   0  0  0  0  0
   10.5920   -4.0575    2.1525 H   0  0  0  0  0
    8.8466   -4.0578    2.2280 H   0  0  0  0  0
    8.3650   -5.7945   -0.9987 H   0  0  0  0  0
    7.5105   -5.1283    0.3944 H   0  0  0  0  0
    9.0796   -3.6119   -1.7541 H   0  0  0  0  0
    7.3253   -3.6047   -1.5201 H   0  0  0  0  0
   10.7380   -8.3646    2.3072 H   0  0  0  0  0
   14.5019   -5.1264    2.0521 H   0  0  0  0  0
   12.4215   -4.7083    0.7511 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
Befiradol

>  <PubChem CID>
9865384

>  <Formula>
C20H22ClF2N3O

>  <Molecular Weight>
393.863000

>  <IUPAC Name>
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F

>  <Isomeric SMILES>
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=CC(=C(C=C3)F)Cl)F

>  <InChI Std. ID>
InChI=1S/C20H22ClF2N3O/c1-14-2-4-16(25-11-14)12-24-13-20(23)6-8-26(9-7-20)19(27)15-3-5-18(22)17(21)10-15/h2-5,10-11,24H,6-9,12-13H2,1H3

>  <InChI Key>
PKZXLMVXBZICTF-UHFFFAOYSA-N

