Compound 103
  CheckMol                        TMF02:r0:m0
MF=C23H21F7N4O3 MW=534.44
 37 40  0  4  1               999 V2000
    0.0000   -0.0000   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3078    0.7658   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6155    0.0353   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.3195    2.2739   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9233    0.8012   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6273    3.0397   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9351    2.3092   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2428    3.0750   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5506    2.3446   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546    4.5831   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8584    3.0986   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    0.8601   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5624    5.3489   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9704    5.3371   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8702    4.6066   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8702    0.1296   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -3.9822    6.8452   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0351   -1.3431   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -9.2486    0.7540   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.6980    7.5992   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -5.2900    7.5992   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5078   -1.6377   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.2618   -0.3417   -0.0000 N   0 00  0  0  0  0  0  0  0  0  0  0
   -2.7098    9.1072   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4138    6.8569   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  -10.1322   -2.9925   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4256    9.8613   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1296    7.6110   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -0.1414    9.1190   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.4374   11.3693   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    6.8805   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   11.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   12.8774   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   11.3811   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968    8.1883   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    6.1500   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3888    5.5963   -0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3 02  0  1  0  0
  2  4 01  0  1  0  0
  3  5 01  0  1  0  0
  4  6 02  0  1  0  0
  5  7 02  0  1  0  0
  8  7  1  1  0  0  0
  8  9  1  0  1  0  0
  8 10  1  0  1  0  0
  9 11  1  0  1  0  0
  9 12  1  0  0  0  0
 10 13  1  0  1  0  0
 10 14  1  1  0  0  0
 11 15  1  0  1  0  0
 12 16  1  0  0  0  0
 17 14  1  6  0  0  0
 16 18 02  0  1  0  0
 16 19 01  0  1  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22 01  0  1  0  0
 19 23 01  0  1  0  0
 20 24 02  0  1  0  0
 20 25 01  0  1  0  0
 22 26  2  0  0  0  0
 24 27 01  0  1  0  0
 25 28 02  0  1  0  0
 27 29 02  0  1  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
  6  7 01  0  1  0  0
 13 15  1  0  1  0  0
 22 23 01  0  1  0  0
 28 29 01  0  1  0  0
M  END

2D Structure

Aprepitant

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Chemical Name - Aprepitant
Mol Weight - 534.431
Smiles - C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@H]1OCCN(CC(NN2)=NC2=O)[C@@H]1c(cc1)ccc1F

Property Name	Property Value
Mol Name	Aprepitant
Molweight	534.431
Monoisotopic Mass	534.150187
Clogp	2.6841
Clogs	-5.056
H Acceptors	7
H Donors	2
Total Surface Area	356.27
Relative Psa	0.19934
Polar Surface Area	75.19
Druglikeness	-2.5657
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.40541
Molecular Flexibility	0.41781
Molecular Complexity	0.85413
Fragments	1
Non H Atoms	37
Non Ch Atoms	14
Electronegative Atoms	14
Stereo Centers	3
Rotatable Bonds	8
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3 Atoms	12
Symmetric Atoms	10
Amines	1
Alkyl Amines	1
Basic Nitrogens	2
Smiles	C[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O[C@@H]1OCCN(CC(NN2)=NC2=O)[C@@H]1c(cc1)ccc1F
InChIKey
InChI	C23H21N4O3F7

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1 — Aprepitant | 2 — Aprepitant