
 CHEMBL218930

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.1257    3.2487    2.1081 C   0  0  0  0  0
    2.2740    3.6499    1.1936 C   0  0  0  0  0
    2.6930    2.3629    0.5030 C   0  0  0  0  0
    2.3861    1.3393    1.5055 N   0  0  0  0  0
    1.0800    1.7292    2.0551 C   0  0  0  0  0
    2.3324   -0.0213    0.9533 C   0  0  0  0  0
    3.6768   -0.5526    0.3936 C   0  0  0  0  0
    4.7008   -0.8107    1.5116 C   0  0  0  0  0
    5.3567   -2.1311    1.1235 C   0  0  0  0  0
    4.2282   -2.8897    0.4471 C   0  0  0  0  0
    3.5114   -1.8533   -0.2689 N   0  0  0  0  0
    2.9103   -2.1201   -1.4752 C   0  0  0  0  0
    2.8029   -3.2585   -1.9261 O   0  0  0  0  0
    2.4956   -1.0221   -2.1712 N   0  0  0  0  0
    1.8982   -1.1198   -3.4823 C   0  0  0  0  0
    2.0962    0.1558   -4.2702 C   0  0  0  0  0
    1.0781    0.6401   -5.1062 C   0  0  0  0  0
    1.2627    1.8053   -5.8716 C   0  0  0  0  0
    2.4857    2.4885   -5.7879 C   0  0  0  0  0
    3.5091    2.0089   -4.9733 C   0  0  0  0  0
    3.3197    0.8444   -4.2310 C   0  0  0  0  0
    0.1807    2.3223   -6.7885 C   0  0  0  0  0
   -0.1968    3.5946   -6.4811 F   0  0  0  0  0
    0.5745    2.3535   -8.0920 F   0  0  0  0  0
   -0.9601    1.5783   -6.7600 F   0  0  0  0  0
    1.3077    3.6079    3.1267 H   0  0  0  0  0
    0.1781    3.6775    1.7648 H   0  0  0  0  0
    3.0997    4.0500    1.7939 H   0  0  0  0  0
    1.9771    4.4205    0.4757 H   0  0  0  0  0
    2.1079    2.2219   -0.4149 H   0  0  0  0  0
    3.7559    2.3863    0.2434 H   0  0  0  0  0
    0.2556    1.4175    1.4005 H   0  0  0  0  0
    0.9131    1.2946    3.0459 H   0  0  0  0  0
    1.5540   -0.0770    0.1827 H   0  0  0  0  0
    2.0017   -0.7082    1.7446 H   0  0  0  0  0
    4.0985    0.1352   -0.3487 H   0  0  0  0  0
    4.2147   -0.9182    2.4883 H   0  0  0  0  0
    5.4309    0.0012    1.5935 H   0  0  0  0  0
    6.1667   -1.9459    0.4080 H   0  0  0  0  0
    5.7730   -2.6678    1.9805 H   0  0  0  0  0
    4.5879   -3.6824   -0.2142 H   0  0  0  0  0
    3.5415   -3.3204    1.1847 H   0  0  0  0  0
    2.4150   -0.1394   -1.6995 H   0  0  0  0  0
    0.8306   -1.3111   -3.3237 H   0  0  0  0  0
    2.3204   -1.9652   -4.0353 H   0  0  0  0  0
    0.1334    0.1001   -5.1717 H   0  0  0  0  0
    2.6481    3.3936   -6.3718 H   0  0  0  0  0
    4.4598    2.5341   -4.9251 H   0  0  0  0  0
    4.1399    0.4686   -3.6211 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 49  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218930

>  <PubChem CID>
44418534

>  <Formula>
C18H24F3N3O

>  <Molecular Weight>
355.405000

>  <IUPAC Name>
(2S)-2-(pyrrolidin-1-ylmethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCN(C1)CC2CCCN2C(=O)NCC3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
C1CCN(C1)C[C@@H]2CCCN2C(=O)NCC3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H24F3N3O/c19-18(20,21)15-6-3-5-14(11-15)12-22-17(25)24-10-4-7-16(24)13-23-8-1-2-9-23/h3,5-6,11,16H,1-2,4,7-10,12-13H2,(H,22,25)/t16-/m0/s1

>  <InChI Key>
AGOURBNJZXFZGH-INIZCTEOSA-N

