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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:14:27 UTC

Update Date

2021-09-26 23:09:03 UTC

HMDB ID

HMDB0254792

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-

Description

N-[3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanimidic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on N-[3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Propanamide, n-((1s,2s)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)- 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


  Mrv1652309112116142D          

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M  END

HMDB0254792
     RDKit          3D
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-meth...
 68 70  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112116142D          

 36 38  0  0  0  0            999 V2000
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 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254792

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(NC(=O)C(C)(C)OC1=NC=C(C)C=C1)C(CC1=CC=C(OCCF)C=C1)C1=CC=CC(=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)

> <INCHI_KEY>
XIYPJXKEMLKFMD-UHFFFAOYSA-N

> <FORMULA>
C29H32FN3O3

> <MOLECULAR_WEIGHT>
489.591

> <EXACT_MASS>
489.242770065

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
52.972529749118856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
5.874497427

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.498714394506045

> <JCHEM_PKA_STRONGEST_BASIC>
3.183899818775889

> <JCHEM_POLAR_SURFACE_AREA>
84.24000000000001

> <JCHEM_REFRACTIVITY>
137.46869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254792
     RDKit          3D
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-meth...
 68 70  0  0  0  0  0  0  0  0999 V2000
    9.1843   -0.9144   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561   -1.0560   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -1.0072    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -1.1399    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -1.3237   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -1.4598    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -0.2792    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    0.3663   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6124    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -0.5617    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -1.7666    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.4123    1.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.1612    2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.7751    3.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.5850    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    0.2658    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    0.6525    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.9371    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    2.3495    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    1.4525   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    1.9704   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965    1.3078   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993    0.2226   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421    0.7801   -0.2045 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333    0.1796   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.2050    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.0019    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.8272   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    0.3351   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.0236   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.8653   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2830   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -4.4168   -1.7660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.3624   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.3647   -1.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   -1.2395   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985   -0.3252   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -1.9068   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992   -0.3582   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -0.8652    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.1023    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.6714   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -0.3525   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    1.2994   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    0.0527    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    0.9192    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.5664    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.4174    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.9583    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.8157    4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.7599    3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.1367    4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.6921    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.7874    3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.8288    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    2.6007    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215    3.3679    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5613    2.0525   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090    0.8631   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963   -0.4994   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169   -0.2412   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525   -0.5195   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -1.2192    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.9027   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.0427   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -1.4217   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.9906    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -1.2804   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 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  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 15 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
 31 34  2  0
  5 35  1  0
 35 36  2  0
 36  2  1  0
 26 17  1  0
 34 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
 14 51  1  0
 14 52  1  0
 15 53  1  0
 16 54  1  0
 16 55  1  0
 18 56  1  0
 19 57  1  0
 22 58  1  0
 22 59  1  0
 23 60  1  0
 23 61  1  0
 25 62  1  0
 26 63  1  0
 28 64  1  0
 29 65  1  0
 30 66  1  0
 34 67  1  0
 36 68  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      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      12.003  -3.850   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.233  -8.264   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.773  -5.596   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670  -6.930   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      13.337  -9.240   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      18.672 -21.560   0.000  0.00  0.00           F+0
HETATM   29  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       8.002 -10.780   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   17   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0254792
HETATM    1  C1  UNL     1       9.184  -0.914  -1.943  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.856  -1.056  -1.253  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.753  -1.007   0.122  1.00  0.00           C  
HETATM    4  C4  UNL     1       6.522  -1.140   0.729  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.363  -1.324  -0.002  1.00  0.00           C  
HETATM    6  O1  UNL     1       4.110  -1.460   0.593  1.00  0.00           O  
HETATM    7  C6  UNL     1       3.362  -0.279   0.815  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.139   0.366  -0.545  1.00  0.00           C  
HETATM    9  C8  UNL     1       4.200   0.612   1.701  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.035  -0.562   1.387  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.739  -1.767   1.602  1.00  0.00           O  
HETATM   12  N1  UNL     1       1.078   0.412   1.710  1.00  0.00           N  
HETATM   13  C10 UNL     1      -0.214   0.161   2.265  1.00  0.00           C  
HETATM   14  C11 UNL     1      -0.441   0.775   3.607  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.341   0.585   1.352  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.664   0.266   2.055  1.00  0.00           C  
HETATM   17  C14 UNL     1      -3.835   0.653   1.231  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.341   1.937   1.363  1.00  0.00           C  
HETATM   19  C16 UNL     1      -5.420   2.350   0.633  1.00  0.00           C  
HETATM   20  C17 UNL     1      -6.031   1.452  -0.273  1.00  0.00           C  
HETATM   21  O3  UNL     1      -7.098   1.970  -0.953  1.00  0.00           O  
HETATM   22  C18 UNL     1      -7.896   1.308  -1.852  1.00  0.00           C  
HETATM   23  C19 UNL     1      -8.699   0.223  -1.188  1.00  0.00           C  
HETATM   24  F1  UNL     1      -9.542   0.780  -0.205  1.00  0.00           F  
HETATM   25  C20 UNL     1      -5.533   0.180  -0.409  1.00  0.00           C  
HETATM   26  C21 UNL     1      -4.444  -0.205   0.343  1.00  0.00           C  
HETATM   27  C22 UNL     1      -1.247  -0.002   0.016  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.220   0.827  -1.104  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.128   0.335  -2.377  1.00  0.00           C  
HETATM   30  C25 UNL     1      -1.060  -1.024  -2.566  1.00  0.00           C  
HETATM   31  C26 UNL     1      -1.085  -1.865  -1.472  1.00  0.00           C  
HETATM   32  C27 UNL     1      -1.016  -3.283  -1.625  1.00  0.00           C  
HETATM   33  N2  UNL     1      -0.965  -4.417  -1.766  1.00  0.00           N  
HETATM   34  C28 UNL     1      -1.177  -1.362  -0.193  1.00  0.00           C  
HETATM   35  N3  UNL     1       5.514  -1.365  -1.345  1.00  0.00           N  
HETATM   36  C29 UNL     1       6.693  -1.240  -1.969  1.00  0.00           C  
HETATM   37  H1  UNL     1       9.898  -0.325  -1.347  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.609  -1.907  -2.191  1.00  0.00           H  
HETATM   39  H3  UNL     1       8.999  -0.358  -2.883  1.00  0.00           H  
HETATM   40  H4  UNL     1       8.648  -0.865   0.690  1.00  0.00           H  
HETATM   41  H5  UNL     1       6.430  -1.102   1.825  1.00  0.00           H  
HETATM   42  H6  UNL     1       2.070   0.671  -0.677  1.00  0.00           H  
HETATM   43  H7  UNL     1       3.348  -0.353  -1.363  1.00  0.00           H  
HETATM   44  H8  UNL     1       3.728   1.299  -0.651  1.00  0.00           H  
HETATM   45  H9  UNL     1       4.470   0.053   2.597  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.087   0.919   1.122  1.00  0.00           H  
HETATM   47  H11 UNL     1       3.649   1.566   1.945  1.00  0.00           H  
HETATM   48  H12 UNL     1       1.331   1.417   1.528  1.00  0.00           H  
HETATM   49  H13 UNL     1      -0.300  -0.958   2.388  1.00  0.00           H  
HETATM   50  H14 UNL     1       0.459   0.816   4.241  1.00  0.00           H  
HETATM   51  H15 UNL     1      -0.925   1.760   3.470  1.00  0.00           H  
HETATM   52  H16 UNL     1      -1.178   0.137   4.152  1.00  0.00           H  
HETATM   53  H17 UNL     1      -1.321   1.692   1.290  1.00  0.00           H  
HETATM   54  H18 UNL     1      -2.746   0.787   3.009  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.657  -0.829   2.244  1.00  0.00           H  
HETATM   56  H20 UNL     1      -3.856   2.601   2.061  1.00  0.00           H  
HETATM   57  H21 UNL     1      -5.821   3.368   0.737  1.00  0.00           H  
HETATM   58  H22 UNL     1      -8.561   2.052  -2.359  1.00  0.00           H  
HETATM   59  H23 UNL     1      -7.209   0.863  -2.637  1.00  0.00           H  
HETATM   60  H24 UNL     1      -8.096  -0.499  -0.658  1.00  0.00           H  
HETATM   61  H25 UNL     1      -9.417  -0.241  -1.913  1.00  0.00           H  
HETATM   62  H26 UNL     1      -5.953  -0.520  -1.110  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.023  -1.219   0.261  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.276   1.903  -0.930  1.00  0.00           H  
HETATM   65  H29 UNL     1      -1.113   1.043  -3.193  1.00  0.00           H  
HETATM   66  H30 UNL     1      -0.987  -1.422  -3.572  1.00  0.00           H  
HETATM   67  H31 UNL     1      -1.199  -1.991   0.681  1.00  0.00           H  
HETATM   68  H32 UNL     1       6.759  -1.280  -3.062  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    3   36
CONECT    3    4   40
CONECT    4    5    5   41
CONECT    5    6   35
CONECT    6    7
CONECT    7    8    9   10
CONECT    8   42   43   44
CONECT    9   45   46   47
CONECT   10   11   11   12
CONECT   12   13   48
CONECT   13   14   15   49
CONECT   14   50   51   52
CONECT   15   16   27   53
CONECT   16   17   54   55
CONECT   17   18   18   26
CONECT   18   19   56
CONECT   19   20   20   57
CONECT   20   21   25
CONECT   21   22
CONECT   22   23   58   59
CONECT   23   24   60   61
CONECT   25   26   26   62
CONECT   26   63
CONECT   27   28   28   34
CONECT   28   29   64
CONECT   29   30   30   65
CONECT   30   31   66
CONECT   31   32   34   34
CONECT   32   33   33   33
CONECT   34   67
CONECT   35   36   36
CONECT   36   68
END

HMDB0254792
     RDKit          3D
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-meth...
 68 70  0  0  0  0  0  0  0  0999 V2000
    9.1843   -0.9144   -1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8561   -1.0560   -1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -1.0072    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -1.1399    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -1.3237   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1099   -1.4598    0.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -0.2792    0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1385    0.3663   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.6124    1.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346   -0.5617    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390   -1.7666    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    0.4123    1.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2136    0.1612    2.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411    0.7751    3.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.5850    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640    0.2658    2.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347    0.6525    1.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3407    1.9371    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4199    2.3495    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    1.4525   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    1.9704   -0.9529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8965    1.3078   -1.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6993    0.2226   -1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5421    0.7801   -0.2045 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5333    0.1796   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4444   -0.2050    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469   -0.0019    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201    0.8272   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    0.3351   -2.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0600   -1.0236   -2.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848   -1.8653   -1.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0159   -3.2830   -1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -4.4168   -1.7660 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1773   -1.3624   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -1.3647   -1.3450 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   -1.2395   -1.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8985   -0.3252   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -1.9068   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9992   -0.3582   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482   -0.8652    0.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4303   -1.1023    1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    0.6714   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482   -0.3525   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283    1.2994   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4700    0.0527    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0873    0.9192    1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    1.5664    1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313    1.4174    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -0.9583    2.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4593    0.8157    4.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253    1.7599    3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1777    0.1367    4.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215    1.6921    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    0.7874    3.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.8288    2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    2.6007    2.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215    3.3679    0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5613    2.0525   -2.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2090    0.8631   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0963   -0.4994   -0.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169   -0.2412   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9525   -0.5195   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227   -1.2192    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2755    1.9027   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131    1.0427   -3.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -1.4217   -3.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991   -1.9906    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588   -1.2804   -3.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
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 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 20 25  1  0
 25 26  2  0
 15 27  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  3  0
 31 34  2  0
  5 35  1  0
 35 36  2  0
 36  2  1  0
 26 17  1  0
 34 27  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  4 41  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
  9 45  1  0
  9 46  1  0
  9 47  1  0
 12 48  1  0
 13 49  1  0
 14 50  1  0
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 14 52  1  0
 15 53  1  0
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 34 67  1  0
 36 68  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[3-(3-Cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanimidate	Generator

Chemical Formula

C₂₉H₃₂FN₃O₃

Average Molecular Weight

489.591

Monoisotopic Molecular Weight

489.242770065

IUPAC Name

N-[3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide

Traditional Name

N-[3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(5-methylpyridin-2-yl)oxy]propanamide

CAS Registry Number

Not Available

SMILES

CC(NC(=O)C(C)(C)OC1=NC=C(C)C=C1)C(CC1=CC=C(OCCF)C=C1)C1=CC=CC(=C1)C#N

InChI Identifier

InChI=1S/C29H32FN3O3/c1-20-8-13-27(32-19-20)36-29(3,4)28(34)33-21(2)26(24-7-5-6-23(16-24)18-31)17-22-9-11-25(12-10-22)35-15-14-30/h5-13,16,19,21,26H,14-15,17H2,1-4H3,(H,33,34)

InChI Key

XIYPJXKEMLKFMD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Phenylpropane
Phenoxy compound
Benzonitrile
Phenol ether
Alkyl aryl ether
Methylpyridine
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Carbonitrile
Nitrile
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Cyanide
Organic oxygen compound
Alkyl halide
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	5.02	ALOGPS
logP	5.87	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.5	ChemAxon
pKa (Strongest Basic)	3.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	137.47 m³·mol⁻¹	ChemAxon
Polarizability	52.97 Å³	ChemAxon
Number of Rings	3	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]+	207.426	30932474
DeepCCS	[M-H]-	205.031	30932474
DeepCCS	[M-2H]-	237.913	30932474
DeepCCS	[M+Na]+	213.411	30932474
AllCCS	[M+H]+	224.1	32859911
AllCCS	[M+H-H2O]+	222.3	32859911
AllCCS	[M+NH4]+	225.7	32859911
AllCCS	[M+Na]+	226.2	32859911
AllCCS	[M-H]-	212.6	32859911
AllCCS	[M+Na-2H]-	213.3	32859911
AllCCS	[M+HCOO]-	214.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-	CC(NC(=O)C(C)(C)OC1=NC=C(C)C=C1)C(CC1=CC=C(OCCF)C=C1)C1=CC=CC(=C1)C#N	4644.6	Standard polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-	CC(NC(=O)C(C)(C)OC1=NC=C(C)C=C1)C(CC1=CC=C(OCCF)C=C1)C1=CC=CC(=C1)C#N	3388.4	Standard non polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-	CC(NC(=O)C(C)(C)OC1=NC=C(C)C=C1)C(CC1=CC=C(OCCF)C=C1)C1=CC=CC(=C1)C#N	3526.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-,1TMS,isomer #1	CC1=CC=C(OC(C)(C)C(=O)N(C(C)C(CC2=CC=C(OCCF)C=C2)C2=CC=CC(C#N)=C2)[Si](C)(C)C)N=C1	3462.7	Semi standard non polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-,1TMS,isomer #1	CC1=CC=C(OC(C)(C)C(=O)N(C(C)C(CC2=CC=C(OCCF)C=C2)C2=CC=CC(C#N)=C2)[Si](C)(C)C)N=C1	3246.4	Standard non polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-,1TMS,isomer #1	CC1=CC=C(OC(C)(C)C(=O)N(C(C)C(CC2=CC=C(OCCF)C=C2)C2=CC=CC(C#N)=C2)[Si](C)(C)C)N=C1	4691.2	Standard polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-,1TBDMS,isomer #1	CC1=CC=C(OC(C)(C)C(=O)N(C(C)C(CC2=CC=C(OCCF)C=C2)C2=CC=CC(C#N)=C2)[Si](C)(C)C(C)(C)C)N=C1	3701.9	Semi standard non polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-,1TBDMS,isomer #1	CC1=CC=C(OC(C)(C)C(=O)N(C(C)C(CC2=CC=C(OCCF)C=C2)C2=CC=CC(C#N)=C2)[Si](C)(C)C(C)(C)C)N=C1	3436.2	Standard non polar	33892256
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-,1TBDMS,isomer #1	CC1=CC=C(OC(C)(C)C(=O)N(C(C)C(CC2=CC=C(OCCF)C=C2)C2=CC=CC(C#N)=C2)[Si](C)(C)C(C)(C)C)N=C1	4704.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-2962200000-158bbf9bf4c718ef3330	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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

21375580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57438706

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 Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)- (HMDB0254792)

MOL for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

3D MOL for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

3D SDF for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

3D-SDF for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

PDB for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

3D PDB for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

SMILES for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

INCHI for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

Structure for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

3D Structure for HMDB0254792 (Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-fluoroethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra