
 ent-Aprepitant

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.3898    0.6038   -0.5629 C   0  0  0  0  0
    2.3245   -0.2686    0.2700 C   0  0  0  0  0
    1.7705   -1.6871    0.3454 C   0  0  0  0  0
    0.8623   -2.0376    1.3553 C   0  0  0  0  0
    0.3289   -3.3350    1.4328 C   0  0  0  0  0
    0.7221   -4.2940    0.4831 C   0  0  0  0  0
    1.6235   -3.9691   -0.5409 C   0  0  0  0  0
    2.1299   -2.6622   -0.6030 C   0  0  0  0  0
    2.0551   -4.9897   -1.5680 C   0  0  0  0  0
    1.7465   -4.6130   -2.8397 F   0  0  0  0  0
    3.3983   -5.2094   -1.5561 F   0  0  0  0  0
    1.4758   -6.2106   -1.3924 F   0  0  0  0  0
   -0.6554   -3.7101    2.5159 C   0  0  0  0  0
   -1.8321   -4.1719    2.0099 F   0  0  0  0  0
   -0.1837   -4.6951    3.3282 F   0  0  0  0  0
   -0.9835   -2.6732    3.3362 F   0  0  0  0  0
    3.6175   -0.3642   -0.3146 O   0  0  0  0  0
    4.5107    0.7227   -0.0668 C   0  0  0  0  0
    6.0032    0.2611   -0.3036 C   0  0  0  0  0
    6.1423   -0.2566   -1.6940 N   0  0  0  0  0
    5.7667    0.8343   -2.6211 C   0  0  0  0  0
    4.3873    1.4474   -2.3119 C   0  0  0  0  0
    4.2338    1.8326   -0.9367 O   0  0  0  0  0
    7.4492   -0.8237   -2.0503 C   0  0  0  0  0
    7.2753   -2.3138   -2.2554 C   0  0  0  0  0
    6.7645   -2.8688   -3.3196 N   0  0  0  0  0
    6.7812   -4.2091   -3.0250 N   0  0  0  0  0
    7.2718   -4.4165   -1.7442 C   0  0  0  0  0
    7.3283   -5.4645   -1.1276 O   0  0  0  0  0
    7.6503   -3.1865   -1.2996 N   0  0  0  0  0
    6.4861   -0.6768    0.8006 C   0  0  0  0  0
    5.8898   -1.9248    1.0429 C   0  0  0  0  0
    6.3536   -2.7484    2.0723 C   0  0  0  0  0
    7.4118   -2.3260    2.8667 C   0  0  0  0  0
    8.0198   -1.0976    2.6496 C   0  0  0  0  0
    7.5594   -0.2751    1.6204 C   0  0  0  0  0
    7.8573   -3.1156    3.8522 F   0  0  0  0  0
    1.7289    1.6434   -0.5782 H   0  0  0  0  0
    0.3689    0.5925   -0.1668 H   0  0  0  0  0
    1.3546    0.2639   -1.6045 H   0  0  0  0  0
    2.4126    0.1248    1.2901 H   0  0  0  0  0
    0.5624   -1.2901    2.0901 H   0  0  0  0  0
    0.3154   -5.3050    0.5439 H   0  0  0  0  0
    2.8272   -2.4033   -1.4029 H   0  0  0  0  0
    4.4046    1.0718    0.9676 H   0  0  0  0  0
    6.6205    1.1703   -0.2394 H   0  0  0  0  0
    6.5203    1.6315   -2.5654 H   0  0  0  0  0
    5.7512    0.4643   -3.6530 H   0  0  0  0  0
    4.2499    2.3519   -2.9139 H   0  0  0  0  0
    3.5856    0.7540   -2.5874 H   0  0  0  0  0
    8.2210   -0.6293   -1.2986 H   0  0  0  0  0
    7.8267   -0.4217   -2.9993 H   0  0  0  0  0
    6.3466   -4.9066   -3.6128 H   0  0  0  0  0
    7.9533   -2.9958   -0.3611 H   0  0  0  0  0
    5.0703   -2.2752    0.4178 H   0  0  0  0  0
    5.8975   -3.7174    2.2528 H   0  0  0  0  0
    8.8439   -0.7864    3.2844 H   0  0  0  0  0
    8.0439    0.6878    1.4668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2 17  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 44  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 55  1  0  0  0
 33 34  2  0  0  0
 33 56  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 57  1  0  0  0
 36 58  1  0  0  0
M  END

>  <Chemical Name>
ent-Aprepitant

>  <PubChem CID>
135506333

>  <Formula>
C23H21F7N4O3

>  <Molecular Weight>
534.435000

>  <IUPAC Name>
3-[[(3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2C(N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)OC2[C@@H](N(CCO2)CC3=NNC(=O)N3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20?/m1/s1

>  <InChI Key>
ATALOFNDEOCMKK-PAXFEQQMSA-N

