
 Orvepitant

 79 83  0  0  0  0  0  0  0  0999 V2000
    4.9266    3.3452   -2.6041 C   0  0  0  0  0
    5.6714    3.1642   -1.3064 C   0  0  0  0  0
    5.0189    3.0219   -0.0452 C   0  0  0  0  0
    5.8369    2.8295    1.0896 C   0  0  0  0  0
    7.2308    2.7798    0.9916 C   0  0  0  0  0
    7.8389    2.9291   -0.2436 C   0  0  0  0  0
    7.0748    3.1316   -1.3817 C   0  0  0  0  0
    9.1722    2.8629   -0.3408 F   0  0  0  0  0
    3.4840    2.9131    0.0589 C   0  0  0  0  0
    2.8226    2.7842    1.4632 C   0  0  0  0  0
    2.6751    4.1177    2.2558 C   0  0  0  0  0
    2.1391    5.2285    1.3272 C   0  0  0  0  0
    2.8605    5.2721   -0.0050 C   0  0  0  0  0
    2.7706    3.9763   -0.6686 N   0  0  0  0  0
    1.6979    3.5548   -1.4577 C   0  0  0  0  0
    1.4403    2.3555   -1.5855 O   0  0  0  0  0
    0.9152    4.5120   -2.0946 N   0  0  0  0  0
    1.5694    5.6377   -2.7667 C   0  0  0  0  0
   -0.3652    4.0249   -2.6926 C   0  0  0  0  0
   -1.3137    3.3669   -1.6726 C   0  0  0  0  0
   -1.1370    5.1089   -3.4394 C   0  0  0  0  0
   -1.5637    6.2744   -2.7821 C   0  0  0  0  0
   -2.1410    7.3347   -3.4938 C   0  0  0  0  0
   -2.3407    7.1965   -4.8773 C   0  0  0  0  0
   -1.9627    6.0234   -5.5506 C   0  0  0  0  0
   -1.3625    4.9862   -4.8199 C   0  0  0  0  0
   -2.1584    5.8745   -7.0413 C   0  0  0  0  0
   -0.9940    5.5956   -7.6902 F   0  0  0  0  0
   -3.0153    4.8649   -7.3560 F   0  0  0  0  0
   -2.6585    6.9923   -7.6376 F   0  0  0  0  0
   -2.4845    8.6344   -2.8025 C   0  0  0  0  0
   -1.7589    9.6770   -3.2903 F   0  0  0  0  0
   -3.7912    8.9791   -2.9541 F   0  0  0  0  0
   -2.2516    8.6151   -1.4606 F   0  0  0  0  0
    1.7558    3.9705    3.4229 N   0  0  0  0  0
    1.5357    5.2252    4.2009 C   0  0  0  0  0
    2.7355    5.6740    5.0596 C   0  0  0  0  0
    3.2339    4.5634    5.8484 N   0  0  0  0  0
    3.3598    3.2590    5.2422 C   0  0  0  0  0
    2.1315    2.9039    4.3854 C   0  0  0  0  0
    3.5733    2.3667    6.4533 C   0  0  0  0  0
    4.3855    3.2599    7.3971 C   0  0  0  0  0
    3.9200    4.6596    7.0380 C   0  0  0  0  0
    4.1528    5.6701    7.6776 O   0  0  0  0  0
    4.4719    4.3361   -2.6404 H   0  0  0  0  0
    4.1712    2.5658   -2.7371 H   0  0  0  0  0
    5.5998    3.2804   -3.4667 H   0  0  0  0  0
    5.4082    2.6818    2.0768 H   0  0  0  0  0
    7.8449    2.6046    1.8676 H   0  0  0  0  0
    7.5895    3.2381   -2.3345 H   0  0  0  0  0
    3.2940    1.9448   -0.4250 H   0  0  0  0  0
    3.3555    2.0320    2.0544 H   0  0  0  0  0
    1.8109    2.3800    1.3102 H   0  0  0  0  0
    3.6714    4.4193    2.6013 H   0  0  0  0  0
    1.0658    5.0779    1.1468 H   0  0  0  0  0
    2.2591    6.2127    1.7921 H   0  0  0  0  0
    2.4259    6.0800   -0.5871 H   0  0  0  0  0
    3.9191    5.5229    0.1347 H   0  0  0  0  0
    2.6515    5.6273   -2.6410 H   0  0  0  0  0
    1.1658    6.5695   -2.3589 H   0  0  0  0  0
    1.3897    5.5972   -3.8438 H   0  0  0  0  0
   -0.0753    3.2493   -3.4188 H   0  0  0  0  0
   -1.5403    4.0392   -0.8382 H   0  0  0  0  0
   -0.8991    2.4497   -1.2442 H   0  0  0  0  0
   -2.2614    3.0864   -2.1490 H   0  0  0  0  0
   -1.3881    6.3748   -1.7098 H   0  0  0  0  0
   -2.7810    8.0233   -5.4378 H   0  0  0  0  0
   -1.0424    4.0841   -5.3428 H   0  0  0  0  0
    0.6873    5.0400    4.8751 H   0  0  0  0  0
    1.1949    6.0504    3.5695 H   0  0  0  0  0
    2.4522    6.4924    5.7296 H   0  0  0  0  0
    3.5577    6.0275    4.4280 H   0  0  0  0  0
    4.2647    3.2728    4.6216 H   0  0  0  0  0
    2.2712    1.9373    3.8926 H   0  0  0  0  0
    1.2656    2.7507    5.0450 H   0  0  0  0  0
    2.6167    2.1147    6.9287 H   0  0  0  0  0
    4.0859    1.4327    6.2093 H   0  0  0  0  0
    4.1759    3.0321    8.4445 H   0  0  0  0  0
    5.4578    3.1807    7.1950 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 48  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 50  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 18 61  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
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 20 63  1  0  0  0
 20 64  1  0  0  0
 20 65  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 66  1  0  0  0
 23 24  2  0  0  0
 23 31  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
 25 27  1  0  0  0
 26 68  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 36  1  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
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 41 42  1  0  0  0
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 42 78  1  0  0  0
 42 79  1  0  0  0
 43 44  2  0  0  0
M  END

>  <Chemical Name>
Orvepitant

>  <PubChem CID>
9852175

>  <Formula>
C31H35F7N4O2

>  <Molecular Weight>
628.636000

>  <IUPAC Name>
(2R,4S)-4-[(8aS)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)C2CC(CCN2C(=O)N(C)C(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5C(C4)CCC5=O

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)[C@H]2C[C@H](CCN2C(=O)N(C)[C@H](C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CCN5[C@H](C4)CCC5=O

>  <InChI Std. ID>
InChI=1S/C31H35F7N4O2/c1-18-12-23(32)4-6-26(18)27-16-24(40-10-11-41-25(17-40)5-7-28(41)43)8-9-42(27)29(44)39(3)19(2)20-13-21(30(33,34)35)15-22(14-20)31(36,37)38/h4,6,12-15,19,24-25,27H,5,7-11,16-17H2,1-3H3/t19-,24+,25+,27-/m1/s1

>  <InChI Key>
XWNBGDJPEXZSQM-VZOBGQTKSA-N

