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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:03:23 UTC

Update Date

2021-09-26 23:17:01 UTC

HMDB ID

HMDB0259469

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate

Description

2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate, also known as 3-(2-(2-(4-(2-(alpha-fluorenylacetylaminoethyl)benzoyloxy)ethylamino)-1-methoxylethyl))trifluoromethylbenzene or 2-(9H-fluoren-9-yl)-N-[2-(4-{[2-({2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethoxy]carbonyl}phenyl)ethyl]ethanimidate, belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Based on a literature review very few articles have been published on 2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-((2-methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9h-fluoren-9-yl)acetamido)ethyl)benzoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate 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

  Mrv1652309122100032D          

 45 49  0  0  0  0            999 V2000
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M  END

HMDB0259469
     RDKit          3D
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluo...
 80 84  0  0  0  0  0  0  0  0999 V2000
    7.8920   -1.0270   -2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309122100032D          

 45 49  0  0  0  0            999 V2000
    8.4638    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    6.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1783    7.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6073    7.5387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3217    7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0362    7.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.3230    9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0375    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7520    9.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4664    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4664    7.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1809    9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8954    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.9040    9.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7110   10.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2630    9.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    8.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2011    8.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7886    7.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0435    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4915    6.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6845    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4296    7.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9816    7.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494    7.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349    7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7494    9.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638    8.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3204    7.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060    7.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    8.2532    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    6.8243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259469

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(CNCCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C23)C=C1)C1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C36H35F3N2O4/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42)

> <INCHI_KEY>
ASWYZRRXMGAWGN-UHFFFAOYSA-N

> <FORMULA>
C36H35F3N2O4

> <MOLECULAR_WEIGHT>
616.681

> <EXACT_MASS>
616.254892104

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
65.13341064754572

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethyl 4-{2-[2-(9H-fluoren-9-yl)acetamido]ethyl}benzoate

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
6.834419869333334

> <ALOGPS_LOGS>
-6.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.805961144982916

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.567676266742563

> <JCHEM_PKA_STRONGEST_BASIC>
8.350448465256836

> <JCHEM_POLAR_SURFACE_AREA>
76.66

> <JCHEM_REFRACTIVITY>
167.82459999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethyl 4-{2-[2-(9H-fluoren-9-yl)acetamido]ethyl}benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259469
     RDKit          3D
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluo...
 80 84  0  0  0  0  0  0  0  0999 V2000
    7.8920   -1.0270   -2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5966    0.9457   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.3355    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4452   -0.8085    1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.1970    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.3721    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      15.799  11.762   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.133  12.532   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.133  14.072   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.467  14.842   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      19.800  14.072   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      21.134  14.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.468  14.072   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      23.801  14.842   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      25.135  14.072   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      25.135  12.532   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      26.469  14.842   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      26.469  16.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      27.802  17.152   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.136  16.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      29.136  14.842   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      27.802  14.072   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      30.470  17.152   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.803  16.382   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      33.137  17.152   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      34.471  16.382   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      34.471  14.842   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      35.804  17.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      37.138  16.382   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      38.545  17.009   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      39.021  18.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      40.527  18.793   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      41.558  17.649   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      41.082  16.184   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      39.575  15.864   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      38.805  14.531   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      39.281  13.066   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.251  11.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      36.744  12.242   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.269  13.706   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      37.299  14.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.799  14.842   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.466  14.072   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.132  14.842   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.132  16.382   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.466  17.152   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.799  16.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.798  14.072   0.000  0.00  0.00           C+0
HETATM   43  F   UNK     0      10.464  13.302   0.000  0.00  0.00           F+0
HETATM   44  F   UNK     0      11.028  15.406   0.000  0.00  0.00           F+0
HETATM   45  F   UNK     0      12.568  12.739   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   35                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   23   30                                                  
CONECT   36    3   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   38   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0259469
HETATM    1  C1  UNL     1       7.892  -1.027  -2.716  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.797  -0.876  -1.350  1.00  0.00           O  
HETATM    3  C2  UNL     1       7.932   0.495  -0.993  1.00  0.00           C  
HETATM    4  C3  UNL     1       6.597   0.946  -0.523  1.00  0.00           C  
HETATM    5  N1  UNL     1       6.001   0.336   0.591  1.00  0.00           N  
HETATM    6  C4  UNL     1       5.669  -1.035   0.495  1.00  0.00           C  
HETATM    7  C5  UNL     1       4.608  -1.451   1.548  1.00  0.00           C  
HETATM    8  O2  UNL     1       3.445  -0.808   1.366  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.671   0.197   1.244  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.212   1.372   1.303  1.00  0.00           O  
HETATM   11  C7  UNL     1       1.235   0.163   1.034  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.489  -0.975   1.253  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.823  -1.056   0.910  1.00  0.00           C  
HETATM   14  C10 UNL     1      -1.493   0.013   0.310  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.888  -0.072  -0.097  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.804   0.865   0.613  1.00  0.00           C  
HETATM   17  N2  UNL     1      -5.136   0.564   0.031  1.00  0.00           N  
HETATM   18  C13 UNL     1      -5.742  -0.646   0.358  1.00  0.00           C  
HETATM   19  O4  UNL     1      -5.123  -1.377   1.220  1.00  0.00           O  
HETATM   20  C14 UNL     1      -6.986  -1.131  -0.190  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.017  -0.166  -0.566  1.00  0.00           C  
HETATM   22  C16 UNL     1      -8.664   0.741   0.341  1.00  0.00           C  
HETATM   23  C17 UNL     1      -8.171   1.622   1.328  1.00  0.00           C  
HETATM   24  C18 UNL     1      -9.073   2.427   1.975  1.00  0.00           C  
HETATM   25  C19 UNL     1     -10.431   2.413   1.706  1.00  0.00           C  
HETATM   26  C20 UNL     1     -10.922   1.568   0.760  1.00  0.00           C  
HETATM   27  C21 UNL     1     -10.023   0.736   0.085  1.00  0.00           C  
HETATM   28  C22 UNL     1     -10.309  -0.283  -0.934  1.00  0.00           C  
HETATM   29  C23 UNL     1     -11.491  -0.750  -1.510  1.00  0.00           C  
HETATM   30  C24 UNL     1     -11.490  -1.790  -2.413  1.00  0.00           C  
HETATM   31  C25 UNL     1     -10.297  -2.395  -2.762  1.00  0.00           C  
HETATM   32  C26 UNL     1      -9.109  -1.928  -2.188  1.00  0.00           C  
HETATM   33  C27 UNL     1      -9.149  -0.874  -1.282  1.00  0.00           C  
HETATM   34  C28 UNL     1      -0.759   1.158   0.090  1.00  0.00           C  
HETATM   35  C29 UNL     1       0.576   1.214   0.451  1.00  0.00           C  
HETATM   36  C30 UNL     1       9.071   0.620  -0.105  1.00  0.00           C  
HETATM   37  C31 UNL     1       9.010   1.289   1.081  1.00  0.00           C  
HETATM   38  C32 UNL     1      10.135   1.416   1.900  1.00  0.00           C  
HETATM   39  C33 UNL     1      11.328   0.862   1.509  1.00  0.00           C  
HETATM   40  C34 UNL     1      11.423   0.176   0.309  1.00  0.00           C  
HETATM   41  C35 UNL     1      12.711  -0.408  -0.129  1.00  0.00           C  
HETATM   42  F1  UNL     1      13.608   0.577  -0.505  1.00  0.00           F  
HETATM   43  F2  UNL     1      12.453  -1.239  -1.208  1.00  0.00           F  
HETATM   44  F3  UNL     1      13.246  -1.220   0.861  1.00  0.00           F  
HETATM   45  C36 UNL     1      10.285   0.075  -0.465  1.00  0.00           C  
HETATM   46  H1  UNL     1       7.818  -2.108  -2.965  1.00  0.00           H  
HETATM   47  H2  UNL     1       8.776  -0.522  -3.094  1.00  0.00           H  
HETATM   48  H3  UNL     1       6.945  -0.568  -3.148  1.00  0.00           H  
HETATM   49  H4  UNL     1       8.163   1.013  -1.988  1.00  0.00           H  
HETATM   50  H5  UNL     1       6.649   2.075  -0.403  1.00  0.00           H  
HETATM   51  H6  UNL     1       5.887   0.795  -1.410  1.00  0.00           H  
HETATM   52  H7  UNL     1       5.895   0.816   1.463  1.00  0.00           H  
HETATM   53  H8  UNL     1       5.145  -1.159  -0.513  1.00  0.00           H  
HETATM   54  H9  UNL     1       6.528  -1.701   0.495  1.00  0.00           H  
HETATM   55  H10 UNL     1       4.438  -2.543   1.288  1.00  0.00           H  
HETATM   56  H11 UNL     1       5.068  -1.453   2.548  1.00  0.00           H  
HETATM   57  H12 UNL     1       1.004  -1.806   1.716  1.00  0.00           H  
HETATM   58  H13 UNL     1      -1.393  -1.947   1.089  1.00  0.00           H  
HETATM   59  H14 UNL     1      -3.259  -1.129  -0.083  1.00  0.00           H  
HETATM   60  H15 UNL     1      -2.943   0.209  -1.200  1.00  0.00           H  
HETATM   61  H16 UNL     1      -3.603   1.916   0.485  1.00  0.00           H  
HETATM   62  H17 UNL     1      -3.901   0.642   1.690  1.00  0.00           H  
HETATM   63  H18 UNL     1      -5.532   1.286  -0.596  1.00  0.00           H  
HETATM   64  H19 UNL     1      -7.437  -1.957   0.488  1.00  0.00           H  
HETATM   65  H20 UNL     1      -6.726  -1.708  -1.144  1.00  0.00           H  
HETATM   66  H21 UNL     1      -7.519   0.490  -1.383  1.00  0.00           H  
HETATM   67  H22 UNL     1      -7.116   1.643   1.544  1.00  0.00           H  
HETATM   68  H23 UNL     1      -8.697   3.108   2.737  1.00  0.00           H  
HETATM   69  H24 UNL     1     -11.118   3.060   2.234  1.00  0.00           H  
HETATM   70  H25 UNL     1     -11.977   1.498   0.499  1.00  0.00           H  
HETATM   71  H26 UNL     1     -12.398  -0.247  -1.217  1.00  0.00           H  
HETATM   72  H27 UNL     1     -12.394  -2.163  -2.877  1.00  0.00           H  
HETATM   73  H28 UNL     1     -10.250  -3.218  -3.459  1.00  0.00           H  
HETATM   74  H29 UNL     1      -8.173  -2.376  -2.437  1.00  0.00           H  
HETATM   75  H30 UNL     1      -1.279   1.986  -0.378  1.00  0.00           H  
HETATM   76  H31 UNL     1       1.097   2.128   0.253  1.00  0.00           H  
HETATM   77  H32 UNL     1       8.110   1.762   1.470  1.00  0.00           H  
HETATM   78  H33 UNL     1      10.095   1.939   2.834  1.00  0.00           H  
HETATM   79  H34 UNL     1      12.232   0.937   2.109  1.00  0.00           H  
HETATM   80  H35 UNL     1      10.370  -0.453  -1.384  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4   36   49
CONECT    4    5   50   51
CONECT    5    6   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   35
CONECT   12   13   57
CONECT   13   14   14   58
CONECT   14   15   34
CONECT   15   16   59   60
CONECT   16   17   61   62
CONECT   17   18   63
CONECT   18   19   19   20
CONECT   20   21   64   65
CONECT   21   22   33   66
CONECT   22   23   23   27
CONECT   23   24   67
CONECT   24   25   25   68
CONECT   25   26   69
CONECT   26   27   27   70
CONECT   27   28
CONECT   28   29   29   33
CONECT   29   30   71
CONECT   30   31   31   72
CONECT   31   32   73
CONECT   32   33   33   74
CONECT   34   35   35   75
CONECT   35   76
CONECT   36   37   37   45
CONECT   37   38   77
CONECT   38   39   39   78
CONECT   39   40   79
CONECT   40   41   45   45
CONECT   41   42   43   44
CONECT   45   80
END

HMDB0259469
     RDKit          3D
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluo...
 80 84  0  0  0  0  0  0  0  0999 V2000
    7.8920   -1.0270   -2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -0.8764   -1.3498 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9317    0.4947   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.9457   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0008    0.3355    0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6688   -1.0346    0.4947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -1.4505    1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -0.8085    1.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6706    0.1970    1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.3721    1.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.1634    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4894   -0.9748    1.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.0558    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    0.0133    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8876   -0.0722   -0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035    0.8646    0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1362    0.5642    0.0315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424   -0.6458    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1228   -1.3768    1.2205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9858   -1.1312   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0168   -0.1663   -0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6637    0.7414    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1713    1.6224    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0726    2.4269    1.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4309    2.4130    1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9222    1.5676    0.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0235    0.7359    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3094   -0.2828   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4908   -0.7496   -1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4904   -1.7904   -2.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2968   -2.3949   -2.7621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1086   -1.9282   -2.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1489   -0.8738   -1.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.1577    0.0898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760    1.2142    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0707    0.6201   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    1.2887    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1355    1.4158    1.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3283    0.8618    1.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4232    0.1755    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7112   -0.4082   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6076    0.5765   -0.5049 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4532   -1.2393   -1.2075 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2457   -1.2197    0.8609 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2851    0.0749   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183   -2.1082   -2.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759   -0.5221   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9455   -0.5681   -3.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1634    1.0126   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6488    2.0745   -0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8873    0.7949   -1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.8164    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1449   -1.1593   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -1.7007    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.5430    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682   -1.4531    2.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035   -1.8062    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -1.9474    1.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2588   -1.1294   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426    0.2093   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030    1.9165    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    0.6421    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5324    1.2859   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4366   -1.9568    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7256   -1.7078   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5194    0.4901   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1161    1.6425    1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6974    3.1082    2.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1176    3.0604    2.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9766    1.4981    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3981   -0.2472   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3940   -2.1628   -2.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2503   -3.2182   -3.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1730   -2.3759   -2.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2788    1.9856   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    2.1276    0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    1.7619    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0950    1.9389    2.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2321    0.9368    2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3698   -0.4529   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 14 34  1  0
 34 35  2  0
  3 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 41 44  1  0
 40 45  2  0
 35 11  1  0
 45 36  1  0
 33 21  1  0
 27 22  1  0
 33 28  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
 12 57  1  0
 13 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
 16 62  1  0
 17 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 23 67  1  0
 24 68  1  0
 25 69  1  0
 26 70  1  0
 29 71  1  0
 30 72  1  0
 31 73  1  0
 32 74  1  0
 34 75  1  0
 35 76  1  0
 37 77  1  0
 38 78  1  0
 39 79  1  0
 45 80  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoic acid	Generator
2-(9H-Fluoren-9-yl)-N-[2-(4-{[2-({2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethoxy]carbonyl}phenyl)ethyl]ethanimidate	HMDB
3-(2-(2-(4-(2-(alpha-Fluorenylacetylaminoethyl)benzoyloxy)ethylamino)-1-methoxylethyl))trifluoromethylbenzene	HMDB

Chemical Formula

C₃₆H₃₅F₃N₂O₄

Average Molecular Weight

616.681

Monoisotopic Molecular Weight

616.254892104

IUPAC Name

2-({2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethyl 4-{2-[2-(9H-fluoren-9-yl)acetamido]ethyl}benzoate

Traditional Name

2-({2-methoxy-2-[3-(trifluoromethyl)phenyl]ethyl}amino)ethyl 4-{2-[2-(9H-fluoren-9-yl)acetamido]ethyl}benzoate

CAS Registry Number

Not Available

SMILES

COC(CNCCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C23)C=C1)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C36H35F3N2O4/c1-44-33(26-7-6-8-27(21-26)36(37,38)39)23-40-19-20-45-35(43)25-15-13-24(14-16-25)17-18-41-34(42)22-32-30-11-4-2-9-28(30)29-10-3-5-12-31(29)32/h2-16,21,32-33,40H,17-20,22-23H2,1H3,(H,41,42)

InChI Key

ASWYZRRXMGAWGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Fluorenes

Sub Class

Not Available

Direct Parent

Fluorenes

Alternative Parents

Substituents

Fluorene
Trifluoromethylbenzene
Benzoate ester
Benzoic acid or derivatives
Benzylether
Benzoyl
Aralkylamine
Monocyclic benzene moiety
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Secondary amine
Carboxylic acid derivative
Dialkyl ether
Secondary aliphatic amine
Ether
Alkyl halide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Alkyl fluoride
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organofluoride
Amine
Organic nitrogen compound
Organohalogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	5.38	ALOGPS
logP	6.83	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	15.57	ChemAxon
pKa (Strongest Basic)	8.35	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	76.66 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	167.82 m³·mol⁻¹	ChemAxon
Polarizability	65.13 Å³	ChemAxon
Number of Rings	5	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-2H]-	264.287	30932474
DeepCCS	[M+Na]+	238.911	30932474
AllCCS	[M+H]+	245.0	32859911
AllCCS	[M+H-H2O]+	244.0	32859911
AllCCS	[M+NH4]+	245.8	32859911
AllCCS	[M+Na]+	246.0	32859911
AllCCS	[M-H]-	219.3	32859911
AllCCS	[M+Na-2H]-	220.7	32859911
AllCCS	[M+HCOO]-	222.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate	COC(CNCCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C23)C=C1)C1=CC(=CC=C1)C(F)(F)F	5496.4	Standard polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate	COC(CNCCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C23)C=C1)C1=CC(=CC=C1)C(F)(F)F	4475.4	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate	COC(CNCCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C23)C=C1)C1=CC(=CC=C1)C(F)(F)F	4399.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)C=C1)[Si](C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4548.8	Semi standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)C=C1)[Si](C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4135.9	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)C=C1)[Si](C)(C)C)C1=CC=CC(C(F)(F)F)=C1	5287.1	Standard polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TMS,isomer #2	COC(CNCCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C)C=C1)C1=CC=CC(C(F)(F)F)=C1	4439.2	Semi standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TMS,isomer #2	COC(CNCCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C)C=C1)C1=CC=CC(C(F)(F)F)=C1	4208.7	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TMS,isomer #2	COC(CNCCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C)C=C1)C1=CC=CC(C(F)(F)F)=C1	5228.2	Standard polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,2TMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4452.3	Semi standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,2TMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4212.4	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,2TMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C)C=C1)[Si](C)(C)C)C1=CC=CC(C(F)(F)F)=C1	5041.2	Standard polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TBDMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4757.9	Semi standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TBDMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4297.9	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TBDMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCNC(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(C(F)(F)F)=C1	5271.2	Standard polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TBDMS,isomer #2	COC(CNCCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC(C(F)(F)F)=C1	4636.2	Semi standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TBDMS,isomer #2	COC(CNCCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC(C(F)(F)F)=C1	4368.6	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,1TBDMS,isomer #2	COC(CNCCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C(C)(C)C)C=C1)C1=CC=CC(C(F)(F)F)=C1	5200.2	Standard polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,2TBDMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4889.8	Semi standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,2TBDMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(C(F)(F)F)=C1	4527.7	Standard non polar	33892256
2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate,2TBDMS,isomer #1	COC(CN(CCOC(=O)C1=CC=C(CCN(C(=O)CC2C3=CC=CC=C3C3=CC=CC=C32)[Si](C)(C)C(C)(C)C)C=C1)[Si](C)(C)C(C)(C)C)C1=CC=CC(C(F)(F)F)=C1	5052.0	Standard polar	33892256

Spectra

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

2333452

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3074609

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 2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate (HMDB0259469)

MOL for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

3D MOL for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

3D SDF for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

3D-SDF for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

PDB for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

3D PDB for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

SMILES for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

INCHI for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

Structure for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

3D Structure for HMDB0259469 (2-((2-Methoxy-2-(3-(trifluoromethyl)phenyl)ethyl)amino)ethyl 4-(2-(2-(9H-fluoren-9-yl)acetamido)ethyl)benzoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized