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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:13:28 UTC

Update Date

2021-09-26 22:59:15 UTC

HMDB ID

HMDB0248776

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide

Description

2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,2-trifluoro-n-((1r,2s)-1-((1-(4-fluorophenyl)-1h-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 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

  Mrv1652309112104132D          

 35 38  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 35  1  0  0  0  0
M  END

HMDB0248787
     RDKit          3D
2,2,2-Trifluoro-N-[(2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphe...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.8462   -4.8535   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112104132D          

 35 38  0  0  0  0            999 V2000
    4.9279    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0248776

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC(=C1)C(OC1=CC2=C(C=C1)N(N=C2)C1=CC=C(F)C=C1)C(C)NC(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)

> <INCHI_KEY>
FCNQMDSJHADDFT-UHFFFAOYSA-N

> <FORMULA>
C25H21F4N3O3

> <MOLECULAR_WEIGHT>
487.455

> <EXACT_MASS>
487.1519042

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.70675337608513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,2-trifluoro-N-(1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl)acetamide

> <ALOGPS_LOGP>
5.06

> <JCHEM_LOGP>
5.260308252333335

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.37163220798971

> <JCHEM_PKA_STRONGEST_BASIC>
1.3704874145065549

> <JCHEM_POLAR_SURFACE_AREA>
65.38

> <JCHEM_REFRACTIVITY>
120.99560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,2-trifluoro-N-(1-{[1-(4-fluorophenyl)indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248787
     RDKit          3D
2,2,2-Trifluoro-N-[(2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphe...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.8462   -4.8535   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.5120   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -3.1761   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -4.1365   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.7978    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -2.4743    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.5251    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.0642    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.0357    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.3057    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.2505    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    0.5818    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    0.9998   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.0651   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.5009   -2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.6755   -2.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    1.3755   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    1.4067   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.2542   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    0.1818   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.3990   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    1.3082    0.3582 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    2.5581   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    2.5920   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.7180   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.5603    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -0.2334    2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.8782    1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    3.2236    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    3.9296    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    3.9788    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    4.4560    0.0584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    5.0225    2.0822 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    3.1501    1.1852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.8383   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -5.3370   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -4.8069   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -5.3366   -2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -5.1545   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -4.5963    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.1678    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.4430   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.0756    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.5550    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.6448   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -0.6802   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -0.7659    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    3.5100   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    3.5520   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    0.7934   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.2283    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.2097    3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.2270    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.2649    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.7765    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -1.0595   -1.4889 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  2  0
  8 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  7 35  2  0
 35  3  1  0
 25 10  1  0
 17 13  1  0
 24 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 35 56  1  0
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       9.199   2.073   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.865   1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.531   2.073   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.531   3.613   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.198   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.198   5.923   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.531   6.693   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.865   5.923   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.865   4.383   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.864   6.693   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.530   5.923   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.198   1.303   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.197   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.530   4.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.864   3.613   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -0.268   4.089   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0      -1.173   2.843   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.744   5.553   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.250   5.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.726   7.338   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.696   8.483   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.189   8.162   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.287   6.698   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      -2.171   9.947   0.000  0.00  0.00           F+0
HETATM   29  N   UNK     0       7.865  -0.237   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.531  -1.007   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.198  -0.237   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.531  -2.547   0.000  0.00  0.00           C+0
HETATM   33  F   UNK     0       4.991  -2.547   0.000  0.00  0.00           F+0
HETATM   34  F   UNK     0       8.071  -2.547   0.000  0.00  0.00           F+0
HETATM   35  F   UNK     0       6.531  -4.087   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    6   11                                                       
CONECT   11   10                                                            
CONECT   12    3   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   15                                                       
CONECT   22   19   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   25                                                            
CONECT   29    2   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0248776
HETATM    1  C1  UNL     1      -2.646  -0.780   3.072  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.764  -1.254   2.358  1.00  0.00           O  
HETATM    3  C2  UNL     1      -3.764  -1.074   0.963  1.00  0.00           C  
HETATM    4  C3  UNL     1      -4.871  -1.571   0.289  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.871  -1.392  -1.076  1.00  0.00           C  
HETATM    6  C5  UNL     1      -3.834  -0.760  -1.726  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.744  -0.276  -1.017  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.609   0.339  -1.713  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.465   0.109  -1.092  1.00  0.00           O  
HETATM   10  C8  UNL     1       0.681  -0.177  -0.653  1.00  0.00           C  
HETATM   11  C9  UNL     1       1.116   0.091   0.672  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.368  -0.246   1.082  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.271  -0.860   0.255  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.898  -1.150  -1.068  1.00  0.00           C  
HETATM   15  C13 UNL     1       3.996  -1.753  -1.628  1.00  0.00           C  
HETATM   16  N1  UNL     1       4.945  -1.807  -0.692  1.00  0.00           N  
HETATM   17  N2  UNL     1       4.525  -1.277   0.442  1.00  0.00           N  
HETATM   18  C14 UNL     1       5.241  -1.138   1.690  1.00  0.00           C  
HETATM   19  C15 UNL     1       5.753  -2.227   2.383  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.420  -2.056   3.602  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.584  -0.790   4.141  1.00  0.00           C  
HETATM   22  F1  UNL     1       7.238  -0.674   5.337  1.00  0.00           F  
HETATM   23  C18 UNL     1       6.075   0.274   3.446  1.00  0.00           C  
HETATM   24  C19 UNL     1       5.417   0.102   2.246  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.638  -0.805  -1.471  1.00  0.00           C  
HETATM   26  C21 UNL     1      -1.836   1.777  -2.162  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.755   2.136  -3.195  1.00  0.00           C  
HETATM   28  N3  UNL     1      -3.132   1.989  -2.764  1.00  0.00           N  
HETATM   29  C23 UNL     1      -4.116   2.813  -2.191  1.00  0.00           C  
HETATM   30  O3  UNL     1      -3.883   3.398  -1.116  1.00  0.00           O  
HETATM   31  C24 UNL     1      -5.417   2.988  -2.850  1.00  0.00           C  
HETATM   32  F2  UNL     1      -6.091   1.778  -2.986  1.00  0.00           F  
HETATM   33  F3  UNL     1      -6.225   3.788  -2.050  1.00  0.00           F  
HETATM   34  F4  UNL     1      -5.224   3.578  -4.093  1.00  0.00           F  
HETATM   35  C25 UNL     1      -2.729  -0.442   0.330  1.00  0.00           C  
HETATM   36  H1  UNL     1      -2.774  -1.009   4.154  1.00  0.00           H  
HETATM   37  H2  UNL     1      -2.503   0.300   2.900  1.00  0.00           H  
HETATM   38  H3  UNL     1      -1.771  -1.330   2.635  1.00  0.00           H  
HETATM   39  H4  UNL     1      -5.700  -2.080   0.786  1.00  0.00           H  
HETATM   40  H5  UNL     1      -5.693  -1.742  -1.696  1.00  0.00           H  
HETATM   41  H6  UNL     1      -3.894  -0.640  -2.812  1.00  0.00           H  
HETATM   42  H7  UNL     1      -1.529  -0.195  -2.756  1.00  0.00           H  
HETATM   43  H8  UNL     1       0.374   0.573   1.301  1.00  0.00           H  
HETATM   44  H9  UNL     1       2.694  -0.035   2.108  1.00  0.00           H  
HETATM   45  H10 UNL     1       4.017  -2.103  -2.669  1.00  0.00           H  
HETATM   46  H11 UNL     1       5.614  -3.201   1.944  1.00  0.00           H  
HETATM   47  H12 UNL     1       6.822  -2.886   4.161  1.00  0.00           H  
HETATM   48  H13 UNL     1       6.205   1.266   3.871  1.00  0.00           H  
HETATM   49  H14 UNL     1       5.020   0.978   1.713  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.369  -1.031  -2.483  1.00  0.00           H  
HETATM   51  H16 UNL     1      -1.722   2.427  -1.304  1.00  0.00           H  
HETATM   52  H17 UNL     1      -0.963   1.522  -4.106  1.00  0.00           H  
HETATM   53  H18 UNL     1       0.254   1.908  -2.810  1.00  0.00           H  
HETATM   54  H19 UNL     1      -0.781   3.188  -3.496  1.00  0.00           H  
HETATM   55  H20 UNL     1      -3.332   1.513  -3.666  1.00  0.00           H  
HETATM   56  H21 UNL     1      -1.897  -0.076   0.918  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3
CONECT    3    4    4   35
CONECT    4    5   39
CONECT    5    6    6   40
CONECT    6    7   41
CONECT    7    8   35   35
CONECT    8    9   26   42
CONECT    9   10
CONECT   10   11   11   25
CONECT   11   12   43
CONECT   12   13   13   44
CONECT   13   14   17
CONECT   14   15   25   25
CONECT   15   16   16   45
CONECT   16   17
CONECT   17   18
CONECT   18   19   19   24
CONECT   19   20   46
CONECT   20   21   21   47
CONECT   21   22   23
CONECT   23   24   24   48
CONECT   24   49
CONECT   25   50
CONECT   26   27   28   51
CONECT   27   52   53   54
CONECT   28   29   55
CONECT   29   30   30   31
CONECT   31   32   33   34
CONECT   35   56
END

HMDB0248787
     RDKit          3D
2,2,2-Trifluoro-N-[(2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(3-methoxyphe...
 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.8462   -4.8535   -2.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4851   -3.5120   -2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631   -3.1761   -1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -4.1365   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3448   -3.7978    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -2.4743    1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -1.5251    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -0.0642    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.0357    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479    0.3057    0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.2505    1.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    0.5818    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7629    0.9998   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6199    1.0651   -1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    1.5009   -2.7260 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.6755   -2.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962    1.3755   -1.4531 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1402    1.4067   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.2542   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    0.1818   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897    1.3990   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0769    1.3082    0.3582 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1554    2.5581   -0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389    2.5920   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3872    0.7180   -0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2520    0.5603    1.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521   -0.2334    2.7216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1444    1.8782    1.6481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0352    3.2236    1.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    3.9296    2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    3.9788    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    4.4560    0.0584 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    5.0225    2.0822 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688    3.1501    1.1852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3491   -1.8383   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1680   -5.3370   -1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6942   -4.8069   -3.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9384   -5.3366   -2.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4280   -5.1545   -0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9818   -4.5963    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.1678    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2671    0.4430   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.0756    2.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5796    0.5550    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011    1.6448   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2648   -0.6802   -0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6042   -0.7659    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6964    3.5100   -0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    3.5520   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    0.7934   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2912    0.2283    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.2097    3.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518    0.2270    3.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835   -1.2649    2.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734    1.7765    2.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7078   -1.0595   -1.4889 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
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 14 25  2  0
  8 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 31 34  1  0
  7 35  2  0
 35  3  1  0
 25 10  1  0
 17 13  1  0
 24 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  8 42  1  0
 11 43  1  0
 12 44  1  0
 15 45  1  0
 19 46  1  0
 20 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 35 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₅H₂₁F₄N₃O₃

Average Molecular Weight

487.455

Monoisotopic Molecular Weight

487.1519042

IUPAC Name

2,2,2-trifluoro-N-(1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl)acetamide

Traditional Name

2,2,2-trifluoro-N-(1-{[1-(4-fluorophenyl)indazol-5-yl]oxy}-1-(3-methoxyphenyl)propan-2-yl)acetamide

CAS Registry Number

Not Available

SMILES

COC1=CC=CC(=C1)C(OC1=CC2=C(C=C1)N(N=C2)C1=CC=C(F)C=C1)C(C)NC(=O)C(F)(F)F

InChI Identifier

InChI=1S/C25H21F4N3O3/c1-15(31-24(33)25(27,28)29)23(16-4-3-5-20(12-16)34-2)35-21-10-11-22-17(13-21)14-30-32(22)19-8-6-18(26)7-9-19/h3-15,23H,1-2H3,(H,31,33)

InChI Key

FCNQMDSJHADDFT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Benzopyrazole
Indazole
Phenylpropane
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Carboxylic acid derivative
Ether
Organofluoride
Hydrocarbon derivative
Organohalogen compound
Carbonyl group
Organic oxide
Alkyl halide
Alkyl fluoride
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.06	ALOGPS
logP	5.26	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.37	ChemAxon
pKa (Strongest Basic)	1.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.38 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	121 m³·mol⁻¹	ChemAxon
Polarizability	45.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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]+	204.633	30932474
DeepCCS	[M-H]-	202.238	30932474
DeepCCS	[M-2H]-	235.121	30932474
DeepCCS	[M+Na]+	210.546	30932474
AllCCS	[M+H]+	212.9	32859911
AllCCS	[M+H-H2O]+	211.0	32859911
AllCCS	[M+NH4]+	214.7	32859911
AllCCS	[M+Na]+	215.1	32859911
AllCCS	[M-H]-	196.0	32859911
AllCCS	[M+Na-2H]-	195.3	32859911
AllCCS	[M+HCOO]-	194.7	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide,1TMS,isomer #1	COC1=CC=CC(C(OC2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(C)N(C(=O)C(F)(F)F)[Si](C)(C)C)=C1	3219.6	Semi standard non polar	33892256
2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide,1TMS,isomer #1	COC1=CC=CC(C(OC2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(C)N(C(=O)C(F)(F)F)[Si](C)(C)C)=C1	3109.6	Standard non polar	33892256
2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide,1TMS,isomer #1	COC1=CC=CC(C(OC2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(C)N(C(=O)C(F)(F)F)[Si](C)(C)C)=C1	3916.9	Standard polar	33892256
2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide,1TBDMS,isomer #1	COC1=CC=CC(C(OC2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(C)N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)=C1	3437.3	Semi standard non polar	33892256
2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide,1TBDMS,isomer #1	COC1=CC=CC(C(OC2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(C)N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)=C1	3300.5	Standard non polar	33892256
2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide,1TBDMS,isomer #1	COC1=CC=CC(C(OC2=CC=C3C(=C2)C=NN3C2=CC=C(F)C=C2)C(C)N(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C)=C1	3961.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-4947300000-23a5df51e3de337c90d5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 10V, Positive-QTOF	splash10-01p9-0180900000-f0fa10e8e620abbe7c6f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 20V, Positive-QTOF	splash10-0iki-0982800000-82d2c58e70442a099f14	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 40V, Positive-QTOF	splash10-01ot-1976200000-95e89f981e430fdf3ebc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 10V, Negative-QTOF	splash10-0f79-0001900000-14ae22db480d3d880f82	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 20V, Negative-QTOF	splash10-01ox-4629400000-4f8786ccf3b10844ee56	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide 40V, Negative-QTOF	splash10-00or-6590100000-2e3a246be6aac3952038	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

57260954

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74326384

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 2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide (HMDB0248776)

MOL for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

3D MOL for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

3D SDF for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

3D-SDF for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

PDB for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

3D PDB for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

SMILES for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

INCHI for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

Structure for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

3D Structure for HMDB0248776 (2,2,2-Trifluoro-N-((1R,2S)-1-((1-(4-fluorophenyl)-1H-indazol-5-yl)oxy)-1-(3-methoxyphenyl)-2-propanyl)acetamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra