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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:08:49 UTC

Update Date

2021-09-26 23:05:56 UTC

HMDB ID

HMDB0252982

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide

Description

N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanimidic acid belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group. Based on a literature review very few articles have been published on N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(2s)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112113092D          

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 31 45  1  0  0  0  0
M  END

HMDB0252982
     RDKit          3D
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-o...
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112113092D          

 45 48  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0252982

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)NC(C)=CC(=O)C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)

> <INCHI_KEY>
TYEFSRMOUXWTDN-UHFFFAOYSA-N

> <FORMULA>
C35H36F3N3O4

> <MOLECULAR_WEIGHT>
619.685

> <EXACT_MASS>
619.26579114

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
64.0407016599444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanamide

> <ALOGPS_LOGP>
6.04

> <JCHEM_LOGP>
6.2891706806666665

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.617782526899877

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.414248599537114

> <JCHEM_PKA_STRONGEST_BASIC>
0.9350876447947338

> <JCHEM_POLAR_SURFACE_AREA>
93.46000000000001

> <JCHEM_REFRACTIVITY>
178.58310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252982
     RDKit          3D
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-o...
 81 84  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.000 -15.400   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334 -17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.580 -20.155   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.104 -21.620   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.564 -21.620   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.088 -20.155   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.342 -22.866   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.285 -24.273   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.620 -25.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.152 -25.357   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.778 -23.951   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.873 -22.705   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.044 -19.679   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       6.668 -10.010   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   42  F   UNK     0      14.670  -2.310   0.000  0.00  0.00           F+0
HETATM   43  F   UNK     0      14.107  -4.414   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0      12.567  -1.746   0.000  0.00  0.00           F+0
HETATM   45  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   18                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19                                                            
CONECT   30    7   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38   42   43   44                                             
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   31                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

COMPND    HMDB0252982
HETATM    1  C1  UNL     1      -2.379  -6.168  -3.011  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.251  -4.715  -3.398  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.884  -3.843  -2.251  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.601  -4.391  -1.161  1.00  0.00           O  
HETATM    5  N1  UNL     1      -1.876  -2.441  -2.440  1.00  0.00           N  
HETATM    6  C4  UNL     1      -1.568  -1.522  -1.384  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.740  -0.086  -1.808  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.468   0.945  -0.826  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.145   1.091  -0.208  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.838   1.925  -0.702  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.035   2.109   0.008  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.259   1.467   1.201  1.00  0.00           C  
HETATM   13  O2  UNL     1       3.477   1.727   1.875  1.00  0.00           O  
HETATM   14  C11 UNL     1       3.721   0.985   3.085  1.00  0.00           C  
HETATM   15  C12 UNL     1       4.072  -0.457   2.700  1.00  0.00           C  
HETATM   16  C13 UNL     1       5.446  -0.327   2.074  1.00  0.00           C  
HETATM   17  N2  UNL     1       5.855  -0.155   0.827  1.00  0.00           N  
HETATM   18  C14 UNL     1       7.197  -0.031   0.794  1.00  0.00           C  
HETATM   19  C15 UNL     1       8.070   0.175  -0.348  1.00  0.00           C  
HETATM   20  C16 UNL     1       7.654   0.445  -1.623  1.00  0.00           C  
HETATM   21  C17 UNL     1       8.531   0.628  -2.693  1.00  0.00           C  
HETATM   22  C18 UNL     1       9.897   0.529  -2.449  1.00  0.00           C  
HETATM   23  C19 UNL     1      10.355   0.254  -1.165  1.00  0.00           C  
HETATM   24  C20 UNL     1       9.458   0.080  -0.140  1.00  0.00           C  
HETATM   25  O3  UNL     1       7.596  -0.131   2.048  1.00  0.00           O  
HETATM   26  C21 UNL     1       6.616  -0.306   2.849  1.00  0.00           C  
HETATM   27  C22 UNL     1       6.676  -0.463   4.307  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.292   0.634   1.690  1.00  0.00           C  
HETATM   29  C24 UNL     1       0.092   0.447   0.988  1.00  0.00           C  
HETATM   30  N3  UNL     1      -3.106   0.127  -2.319  1.00  0.00           N  
HETATM   31  C25 UNL     1      -4.283  -0.342  -1.781  1.00  0.00           C  
HETATM   32  C26 UNL     1      -4.690  -1.777  -2.119  1.00  0.00           C  
HETATM   33  C27 UNL     1      -5.132   0.279  -1.027  1.00  0.00           C  
HETATM   34  C28 UNL     1      -5.120   1.625  -0.530  1.00  0.00           C  
HETATM   35  O4  UNL     1      -4.245   2.464  -0.804  1.00  0.00           O  
HETATM   36  C29 UNL     1      -6.191   2.087   0.382  1.00  0.00           C  
HETATM   37  C30 UNL     1      -6.091   3.328   0.947  1.00  0.00           C  
HETATM   38  C31 UNL     1      -7.070   3.779   1.820  1.00  0.00           C  
HETATM   39  C32 UNL     1      -8.153   3.001   2.137  1.00  0.00           C  
HETATM   40  C33 UNL     1      -9.169   3.470   3.084  1.00  0.00           C  
HETATM   41  F1  UNL     1      -9.685   4.704   2.748  1.00  0.00           F  
HETATM   42  F2  UNL     1      -8.630   3.587   4.351  1.00  0.00           F  
HETATM   43  F3  UNL     1     -10.201   2.544   3.191  1.00  0.00           F  
HETATM   44  C34 UNL     1      -8.249   1.754   1.565  1.00  0.00           C  
HETATM   45  C35 UNL     1      -7.282   1.290   0.693  1.00  0.00           C  
HETATM   46  H1  UNL     1      -1.637  -6.402  -2.240  1.00  0.00           H  
HETATM   47  H2  UNL     1      -2.249  -6.773  -3.946  1.00  0.00           H  
HETATM   48  H3  UNL     1      -3.406  -6.345  -2.587  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.475  -4.601  -4.177  1.00  0.00           H  
HETATM   50  H5  UNL     1      -3.247  -4.332  -3.783  1.00  0.00           H  
HETATM   51  H6  UNL     1      -2.097  -2.071  -3.379  1.00  0.00           H  
HETATM   52  H7  UNL     1      -0.548  -1.628  -0.989  1.00  0.00           H  
HETATM   53  H8  UNL     1      -2.229  -1.684  -0.483  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.069   0.051  -2.694  1.00  0.00           H  
HETATM   55  H10 UNL     1      -2.236   0.887   0.003  1.00  0.00           H  
HETATM   56  H11 UNL     1      -1.717   1.950  -1.339  1.00  0.00           H  
HETATM   57  H12 UNL     1       0.657   2.425  -1.638  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.789   2.778  -0.400  1.00  0.00           H  
HETATM   59  H14 UNL     1       2.858   0.995   3.766  1.00  0.00           H  
HETATM   60  H15 UNL     1       4.562   1.495   3.569  1.00  0.00           H  
HETATM   61  H16 UNL     1       3.375  -0.773   1.920  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.093  -1.122   3.559  1.00  0.00           H  
HETATM   63  H18 UNL     1       6.595   0.521  -1.813  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.165   0.848  -3.702  1.00  0.00           H  
HETATM   65  H20 UNL     1      10.543   0.677  -3.291  1.00  0.00           H  
HETATM   66  H21 UNL     1      11.418   0.186  -1.035  1.00  0.00           H  
HETATM   67  H22 UNL     1       9.795  -0.131   0.850  1.00  0.00           H  
HETATM   68  H23 UNL     1       5.772  -0.013   4.802  1.00  0.00           H  
HETATM   69  H24 UNL     1       6.614  -1.556   4.539  1.00  0.00           H  
HETATM   70  H25 UNL     1       7.543   0.007   4.784  1.00  0.00           H  
HETATM   71  H26 UNL     1       1.446   0.135   2.631  1.00  0.00           H  
HETATM   72  H27 UNL     1      -0.672  -0.218   1.391  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.169   0.709  -3.189  1.00  0.00           H  
HETATM   74  H29 UNL     1      -4.336  -2.490  -1.386  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.427  -1.928  -3.172  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.834  -1.733  -2.123  1.00  0.00           H  
HETATM   77  H32 UNL     1      -6.030  -0.349  -0.702  1.00  0.00           H  
HETATM   78  H33 UNL     1      -5.258   3.971   0.723  1.00  0.00           H  
HETATM   79  H34 UNL     1      -6.987   4.769   2.270  1.00  0.00           H  
HETATM   80  H35 UNL     1      -9.102   1.100   1.793  1.00  0.00           H  
HETATM   81  H36 UNL     1      -7.429   0.318   0.294  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3   49   50
CONECT    3    4    4    5
CONECT    5    6   51
CONECT    6    7   52   53
CONECT    7    8   30   54
CONECT    8    9   55   56
CONECT    9   10   10   29
CONECT   10   11   57
CONECT   11   12   12   58
CONECT   12   13   28
CONECT   13   14
CONECT   14   15   59   60
CONECT   15   16   61   62
CONECT   16   17   26   26
CONECT   17   18   18
CONECT   18   19   25
CONECT   19   20   20   24
CONECT   20   21   63
CONECT   21   22   22   64
CONECT   22   23   65
CONECT   23   24   24   66
CONECT   24   67
CONECT   25   26
CONECT   26   27
CONECT   27   68   69   70
CONECT   28   29   29   71
CONECT   29   72
CONECT   30   31   73
CONECT   31   32   33   33
CONECT   32   74   75   76
CONECT   33   34   77
CONECT   34   35   35   36
CONECT   36   37   37   45
CONECT   37   38   78
CONECT   38   39   39   79
CONECT   39   40   44
CONECT   40   41   42   43
CONECT   44   45   45   80
CONECT   45   81
END

HMDB0252982
     RDKit          3D
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-o...
 81 84  0  0  0  0  0  0  0  0999 V2000
   -2.3788   -6.1684   -3.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -4.7152   -3.3980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -3.8433   -2.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6014   -4.3909   -1.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8763   -2.4411   -2.4399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -1.5218   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405   -0.0856   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677    0.9452   -0.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1447    1.0912   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    1.9252   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    2.1090    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.4675    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    1.7274    1.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7210    0.9854    3.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0723   -0.4571    2.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4461   -0.3268    2.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547   -0.1553    0.8271 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974   -0.0307    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0697    0.1745   -0.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6545    0.4449   -1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    0.6282   -2.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8966    0.5295   -2.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550    0.2535   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4578    0.0802   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5962   -0.1306    2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164   -0.3064    2.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6755   -0.4629    4.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.6342    1.6899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    0.4474    0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    0.1266   -2.3193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826   -0.3420   -1.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -1.7775   -2.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1325    0.2790   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198    1.6249   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2454    2.4640   -0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    2.0870    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0914    3.3283    0.9471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0697    3.7792    1.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1526    3.0010    2.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1691    3.4701    3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6854    4.7037    2.7481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6304    3.5868    4.3506 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2011    2.5436    3.1914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2492    1.7542    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2821    1.2902    0.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -6.4016   -2.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2492   -6.7732   -3.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -6.3451   -2.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4750   -4.6015   -4.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2469   -4.3322   -3.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0974   -2.0707   -3.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479   -1.6282   -0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2286   -1.6843   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    0.0508   -2.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2356    0.8869    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167    1.9499   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6572    2.4254   -1.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    2.7782   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584    0.9951    3.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    1.4953    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753   -0.7731    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926   -1.1218    3.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    0.5208   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1645    0.8483   -3.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5426    0.6773   -3.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4183    0.1860   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955   -0.1311    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7724   -0.0127    4.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141   -1.5558    4.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5430    0.0066    4.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    0.1350    2.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -0.2176    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.7085   -3.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3358   -2.4904   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -1.9275   -3.1719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8343   -1.7333   -2.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301   -0.3489   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    3.9710    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9872    4.7691    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1025    1.1001    1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4289    0.3184    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 18 25  1  0
 25 26  1  0
 26 27  1  0
 12 28  1  0
 28 29  2  0
  7 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  2  3
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  0
 39 44  1  0
 44 45  2  0
 29  9  1  0
 45 36  1  0
 26 16  2  0
 24 19  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  2 49  1  0
  2 50  1  0
  5 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  0
  8 55  1  0
  8 56  1  0
 10 57  1  0
 11 58  1  0
 14 59  1  0
 14 60  1  0
 15 61  1  0
 15 62  1  0
 20 63  1  0
 21 64  1  0
 22 65  1  0
 23 66  1  0
 24 67  1  0
 27 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 29 72  1  0
 30 73  1  0
 32 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  0
 37 78  1  0
 38 79  1  0
 44 80  1  0
 45 81  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanimidate	Generator

Chemical Formula

C₃₅H₃₆F₃N₃O₄

Average Molecular Weight

619.685

Monoisotopic Molecular Weight

619.26579114

IUPAC Name

N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanamide

Traditional Name

N-(3-{4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl}-2-({4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl}amino)propyl)propanamide

CAS Registry Number

Not Available

SMILES

CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)NC(C)=CC(=O)C1=CC=C(C=C1)C(F)(F)F

InChI Identifier

InChI=1S/C35H36F3N3O4/c1-4-33(43)39-22-29(40-23(2)20-32(42)26-12-14-28(15-13-26)35(36,37)38)21-25-10-16-30(17-11-25)44-19-18-31-24(3)45-34(41-31)27-8-6-5-7-9-27/h5-17,20,29,40H,4,18-19,21-22H2,1-3H3,(H,39,43)

InChI Key

TYEFSRMOUXWTDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Oxazoles

Direct Parent

Phenyl-1,3-oxazoles

Alternative Parents

Substituents

Phenyl-1,3-oxazole
Amphetamine or derivatives
Trifluoromethylbenzene
2,4,5-trisubstituted 1,3-oxazole
Phenoxy compound
Benzoyl
Phenol ether
Aryl ketone
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Alpha,beta-unsaturated ketone
Heteroaromatic compound
Acryloyl-group
Enone
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Ketone
Azacycle
Oxacycle
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Enamine
Ether
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Aldehyde
Alkyl fluoride
Alkyl halide
Organooxygen compound
Amine
Organonitrogen compound
Organohalogen compound
Organofluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	6.04	ALOGPS
logP	6.29	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	15.41	ChemAxon
pKa (Strongest Basic)	0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.46 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	178.58 m³·mol⁻¹	ChemAxon
Polarizability	64.04 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	239.782	30932474
DeepCCS	[M-H]-	237.478	30932474
DeepCCS	[M-2H]-	270.717	30932474
DeepCCS	[M+Na]+	245.522	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)NC(C)=CC(=O)C1=CC=C(C=C1)C(F)(F)F	5813.9	Standard polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)NC(C)=CC(=O)C1=CC=C(C=C1)C(F)(F)F	3844.4	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(=N2)C2=CC=CC=C2)C=C1)NC(C)=CC(=O)C1=CC=C(C=C1)C(F)(F)F	4564.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)NC(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	4687.2	Semi standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)NC(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	4245.7	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)NC(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	5479.2	Standard polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TMS,isomer #2	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	4752.8	Semi standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TMS,isomer #2	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	4294.9	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TMS,isomer #2	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C	5430.9	Standard polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,2TMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C)[Si](C)(C)C	4685.7	Semi standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,2TMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C)[Si](C)(C)C	4284.6	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,2TMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C)[Si](C)(C)C	5182.4	Standard polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TBDMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)NC(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	4888.5	Semi standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TBDMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)NC(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	4409.1	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TBDMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)NC(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	5466.1	Standard polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TBDMS,isomer #2	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	4947.8	Semi standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TBDMS,isomer #2	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	4433.7	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,1TBDMS,isomer #2	CCC(=O)NCC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C	5405.1	Standard polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,2TBDMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5031.2	Semi standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,2TBDMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4561.6	Standard non polar	33892256
N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide,2TBDMS,isomer #1	CCC(=O)N(CC(CC1=CC=C(OCCC2=C(C)OC(C3=CC=CC=C3)=N2)C=C1)N(C(C)=CC(=O)C1=CC=C(C(F)(F)F)C=C1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5201.5	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide 10V, Positive-QTOF	splash10-022j-0222094000-6b185611f76c1bfc0e4d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide 20V, Positive-QTOF	splash10-03dr-0457190000-297c8eaa6454593688e1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide 40V, Positive-QTOF	splash10-000i-2935020000-70edf149e2f43f77d585	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide 10V, Negative-QTOF	splash10-02t9-0625279000-4dbcd70408865c19ba4a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide 20V, Negative-QTOF	splash10-0006-9010030000-f027749b5321dd54658e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide 40V, Negative-QTOF	splash10-03dj-4489000000-79c820028054fcaa24f8	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3668402

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4469989

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide (HMDB0252982)

MOL for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

3D MOL for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

3D SDF for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

3D-SDF for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

PDB for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

3D PDB for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

SMILES for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

INCHI for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

Structure for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

3D Structure for HMDB0252982 (N-[(2S)-3-[4-[2-(5-Methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-en-2-yl]amino]propyl]propanamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra