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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:34:57 UTC

Update Date

2021-09-26 22:52:09 UTC

HMDB ID

HMDB0244422

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide

Description

4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzene-1-carboximidic acid belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. Based on a literature review very few articles have been published on 4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzene-1-carboximidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). (s)-4-(4-((2-(3,5-dimethylphenyl)pyrrolidin-1-yl)methyl)phenoxy)-3-fluorobenzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 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


  Mrv1652309102123352D          

 31 34  0  0  0  0            999 V2000
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -4.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691   -6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844   -6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -4.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -7.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283   -7.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252   -4.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  END

HMDB0244422
     RDKit          3D
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenz...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.6117   -3.0628    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -1.6212    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -1.2525    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    0.0764   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3692    0.5405   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    0.9590   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.6075    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    1.6739    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.9580    2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    2.5819    2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    2.4543    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.3232    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.1335   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8489   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.1911   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.9362   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.3491   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1252   -1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.4104   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -1.5589   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192   -2.1186   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -1.5141    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -2.0925    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -3.2750    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -1.5299    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -0.3652    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    0.1794    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    1.3039    0.4589 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    0.0141   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2622   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.7084    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.6209    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -3.2575    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -3.3258    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109   -1.9822   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    0.5948   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433   -0.1175   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    1.5522   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    2.0011   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    2.6303    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.9881    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    2.6327    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    3.6674    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    2.0609    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    3.3449    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.3427    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.1193   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.3788   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.6556   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.2075   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -2.0490   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181   -3.0355   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -3.3024    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -4.1681    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.1121    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -0.4521    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -0.0032    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.9829    1.4741 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  2  0
  7 31  2  0
 31  2  1  0
 12  8  1  0
 30 14  1  0
 27 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END


  Mrv1652309102123352D          

 31 34  0  0  0  0            999 V2000
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2272   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5620   -1.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3467   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9597   -2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7444   -1.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -2.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1859   -3.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   -3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -3.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -3.8604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6275   -4.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2406   -5.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0691   -6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2844   -6.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6714   -5.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8429   -4.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1129   -7.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -7.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3283   -7.3433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0252   -4.9645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 22 30  1  0  0  0  0
  4 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244422

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC(=CC(C)=C1)C1CCCN1CC1=CC=C(OC2=C(F)C=C(C=C2)C(N)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)

> <INCHI_KEY>
ZHPMYDSXGRRERG-UHFFFAOYSA-N

> <FORMULA>
C26H27FN2O2

> <MOLECULAR_WEIGHT>
418.512

> <EXACT_MASS>
418.20565628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.087537865771594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
5.625152429333333

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.87001931502498

> <JCHEM_PKA_STRONGEST_BASIC>
8.971148255164787

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
122.0425

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.73e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244422
     RDKit          3D
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenz...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.6117   -3.0628    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -1.6212    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -1.2525    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    0.0764   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3692    0.5405   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    0.9590   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.6075    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    1.6739    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.9580    2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    2.5819    2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    2.4543    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.3232    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.1335   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8489   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.1911   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.9362   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.3491   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1252   -1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.4104   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -1.5589   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192   -2.1186   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -1.5141    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -2.0925    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -3.2750    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -1.5299    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -0.3652    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    0.1794    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    1.3039    0.4589 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    0.0141   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2622   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.7084    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.6209    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -3.2575    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -3.3258    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109   -1.9822   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    0.5948   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433   -0.1175   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    1.5522   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    2.0011   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    2.6303    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.9881    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    2.6327    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    3.6674    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    2.0609    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    3.3449    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.3427    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.1193   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.3788   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.6556   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.2075   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -2.0490   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181   -3.0355   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -3.3024    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -4.1681    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.1121    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -0.4521    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -0.0032    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.9829    1.4741 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  2  0
  7 31  2  0
 31  2  1  0
 12  8  1  0
 30 14  1  0
 27 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.803   1.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.137   1.965   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.470   1.195   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.470  -0.345   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.137  -1.115   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.803  -0.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.137  -2.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.891  -3.560   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.367  -5.025   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.907  -5.025   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      10.382  -3.560   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      11.847  -3.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.992  -4.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.456  -3.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.601  -4.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.280  -6.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.816  -6.652   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.671  -5.621   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.425  -7.206   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      16.105  -8.712   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.249  -9.743   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.929 -11.249   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.464 -11.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.320 -10.695   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.640  -9.188   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.144 -13.232   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.289 -14.262   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      13.679 -13.707   0.000  0.00  0.00           N+0
HETATM   30  F   UNK     0      18.714  -9.267   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0      11.804   1.965   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   31                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    8   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   22                                                            
CONECT   31    4                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0244422
HETATM    1  C1  UNL     1      -4.612  -3.063   1.005  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.781  -1.621   0.649  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.944  -1.252   0.001  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.143   0.076  -0.348  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.369   0.540  -1.046  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.149   0.959  -0.018  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.983   0.607   0.629  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.007   1.674   0.914  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.922   1.958   2.419  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.547   2.582   2.521  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.920   2.454   1.138  1.00  0.00           C  
HETATM   12  N1  UNL     1      -1.658   1.323   0.611  1.00  0.00           N  
HETATM   13  C12 UNL     1      -1.398   1.133  -0.781  1.00  0.00           C  
HETATM   14  C13 UNL     1       0.041   0.849  -1.015  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.590   1.191  -2.257  1.00  0.00           C  
HETATM   16  C15 UNL     1       1.923   0.936  -2.511  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.754   0.349  -1.581  1.00  0.00           C  
HETATM   18  O1  UNL     1       4.060   0.125  -1.896  1.00  0.00           O  
HETATM   19  C17 UNL     1       5.051  -0.410  -1.136  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.698  -1.559  -1.519  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.719  -2.119  -0.745  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.097  -1.514   0.436  1.00  0.00           C  
HETATM   23  C21 UNL     1       8.164  -2.092   1.252  1.00  0.00           C  
HETATM   24  N2  UNL     1       8.849  -3.275   0.884  1.00  0.00           N  
HETATM   25  O2  UNL     1       8.498  -1.530   2.324  1.00  0.00           O  
HETATM   26  C22 UNL     1       6.459  -0.365   0.831  1.00  0.00           C  
HETATM   27  C23 UNL     1       5.442   0.179   0.046  1.00  0.00           C  
HETATM   28  F1  UNL     1       4.841   1.304   0.459  1.00  0.00           F  
HETATM   29  C24 UNL     1       2.211   0.014  -0.362  1.00  0.00           C  
HETATM   30  C25 UNL     1       0.866   0.262  -0.082  1.00  0.00           C  
HETATM   31  C26 UNL     1      -3.798  -0.708   0.968  1.00  0.00           C  
HETATM   32  H1  UNL     1      -4.687  -3.621   0.027  1.00  0.00           H  
HETATM   33  H2  UNL     1      -3.664  -3.257   1.512  1.00  0.00           H  
HETATM   34  H3  UNL     1      -5.464  -3.326   1.668  1.00  0.00           H  
HETATM   35  H4  UNL     1      -6.711  -1.982  -0.244  1.00  0.00           H  
HETATM   36  H5  UNL     1      -7.252   0.595  -2.137  1.00  0.00           H  
HETATM   37  H6  UNL     1      -8.243  -0.118  -0.810  1.00  0.00           H  
HETATM   38  H7  UNL     1      -7.668   1.552  -0.650  1.00  0.00           H  
HETATM   39  H8  UNL     1      -5.314   2.001  -0.296  1.00  0.00           H  
HETATM   40  H9  UNL     1      -3.316   2.630   0.451  1.00  0.00           H  
HETATM   41  H10 UNL     1      -2.928   0.988   2.990  1.00  0.00           H  
HETATM   42  H11 UNL     1      -3.729   2.633   2.752  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.631   3.667   2.741  1.00  0.00           H  
HETATM   44  H13 UNL     1      -0.936   2.061   3.285  1.00  0.00           H  
HETATM   45  H14 UNL     1      -1.224   3.345   0.513  1.00  0.00           H  
HETATM   46  H15 UNL     1       0.159   2.343   1.159  1.00  0.00           H  
HETATM   47  H16 UNL     1      -1.623   2.119  -1.285  1.00  0.00           H  
HETATM   48  H17 UNL     1      -2.030   0.379  -1.253  1.00  0.00           H  
HETATM   49  H18 UNL     1      -0.074   1.656  -2.989  1.00  0.00           H  
HETATM   50  H19 UNL     1       2.345   1.207  -3.487  1.00  0.00           H  
HETATM   51  H20 UNL     1       5.429  -2.049  -2.425  1.00  0.00           H  
HETATM   52  H21 UNL     1       7.218  -3.035  -1.075  1.00  0.00           H  
HETATM   53  H22 UNL     1       9.872  -3.302   0.653  1.00  0.00           H  
HETATM   54  H23 UNL     1       8.320  -4.168   0.839  1.00  0.00           H  
HETATM   55  H24 UNL     1       6.762   0.112   1.769  1.00  0.00           H  
HETATM   56  H25 UNL     1       2.805  -0.452   0.416  1.00  0.00           H  
HETATM   57  H26 UNL     1       0.438  -0.003   0.872  1.00  0.00           H  
HETATM   58  H27 UNL     1      -2.886  -0.983   1.474  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   31
CONECT    3    4   35
CONECT    4    5    6    6
CONECT    5   36   37   38
CONECT    6    7   39
CONECT    7    8   31   31
CONECT    8    9   12   40
CONECT    9   10   41   42
CONECT   10   11   43   44
CONECT   11   12   45   46
CONECT   12   13
CONECT   13   14   47   48
CONECT   14   15   15   30
CONECT   15   16   49
CONECT   16   17   17   50
CONECT   17   18   29
CONECT   18   19
CONECT   19   20   20   27
CONECT   20   21   51
CONECT   21   22   22   52
CONECT   22   23   26
CONECT   23   24   25   25
CONECT   24   53   54
CONECT   26   27   27   55
CONECT   27   28
CONECT   29   30   30   56
CONECT   30   57
CONECT   31   58
END

HMDB0244422
     RDKit          3D
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenz...
 58 61  0  0  0  0  0  0  0  0999 V2000
   -4.6117   -3.0628    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814   -1.6212    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -1.2525    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1426    0.0764   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3692    0.5405   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1494    0.9590   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9827    0.6075    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073    1.6739    0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223    1.9580    2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5468    2.5819    2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204    2.4543    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575    1.3232    0.6112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982    1.1335   -0.7811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409    0.8489   -1.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5903    1.1911   -2.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229    0.9362   -2.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    0.3491   -1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0600    0.1252   -1.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509   -0.4104   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982   -1.5589   -1.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7192   -2.1186   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974   -1.5141    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1643   -2.0925    1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8491   -3.2750    0.8845 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983   -1.5299    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4590   -0.3652    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4421    0.1794    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409    1.3039    0.4589 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111    0.0141   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2622   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.7084    0.9679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872   -3.6209    0.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6641   -3.2575    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4640   -3.3258    1.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7109   -1.9822   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2525    0.5948   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2433   -0.1175   -0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6676    1.5522   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3143    2.0011   -0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    2.6303    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281    0.9881    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7292    2.6327    2.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306    3.6674    2.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9361    2.0609    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240    3.3449    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    2.3427    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    2.1193   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0300    0.3788   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    1.6556   -2.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    1.2075   -3.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   -2.0490   -2.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2181   -3.0355   -1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8721   -3.3024    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3203   -4.1681    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.1121    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053   -0.4521    0.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4378   -0.0032    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8856   -0.9829    1.4741 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  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  2  0
 27 28  1  0
 17 29  1  0
 29 30  2  0
  7 31  2  0
 31  2  1  0
 12  8  1  0
 30 14  1  0
 27 19  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  8 40  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
 10 44  1  0
 11 45  1  0
 11 46  1  0
 13 47  1  0
 13 48  1  0
 15 49  1  0
 16 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 26 55  1  0
 29 56  1  0
 30 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzene-1-carboximidate	Generator

Chemical Formula

C₂₆H₂₇FN₂O₂

Average Molecular Weight

418.512

Monoisotopic Molecular Weight

418.20565628

IUPAC Name

4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide

Traditional Name

4-(4-{[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl}phenoxy)-3-fluorobenzamide

CAS Registry Number

Not Available

SMILES

CC1=CC(=CC(C)=C1)C1CCCN1CC1=CC=C(OC2=C(F)C=C(C=C2)C(N)=O)C=C1

InChI Identifier

InChI=1S/C26H27FN2O2/c1-17-12-18(2)14-21(13-17)24-4-3-11-29(24)16-19-5-8-22(9-6-19)31-25-10-7-20(26(28)30)15-23(25)27/h5-10,12-15,24H,3-4,11,16H2,1-2H3,(H2,28,30)

InChI Key

ZHPMYDSXGRRERG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
2-phenylpyrrolidine
3-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzoic acid or derivatives
Benzamide
Benzoyl
Xylene
M-xylene
Benzylamine
Phenol ether
Phenylmethylamine
Phenoxy compound
Fluorobenzene
Halobenzene
Aralkylamine
N-alkylpyrrolidine
Aryl halide
Aryl fluoride
Pyrrolidine
Pyrrole
Tertiary amine
Tertiary aliphatic amine
Amino acid or derivatives
Carboxamide group
Primary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organofluoride
Organic oxygen compound
Organohalogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5	ALOGPS
logP	5.63	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.87	ChemAxon
pKa (Strongest Basic)	8.97	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.04 m³·mol⁻¹	ChemAxon
Polarizability	45.09 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]+	200.321	30932474
DeepCCS	[M-H]-	197.963	30932474
DeepCCS	[M-2H]-	231.233	30932474
DeepCCS	[M+Na]+	206.461	30932474
AllCCS	[M+H]+	205.2	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	207.2	32859911
AllCCS	[M+Na]+	207.8	32859911
AllCCS	[M-H]-	198.9	32859911
AllCCS	[M+Na-2H]-	198.5	32859911
AllCCS	[M+HCOO]-	198.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide	CC1=CC(=CC(C)=C1)C1CCCN1CC1=CC=C(OC2=C(F)C=C(C=C2)C(N)=O)C=C1	4557.7	Standard polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide	CC1=CC(=CC(C)=C1)C1CCCN1CC1=CC=C(OC2=C(F)C=C(C=C2)C(N)=O)C=C1	3396.2	Standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide	CC1=CC(=CC(C)=C1)C1CCCN1CC1=CC=C(OC2=C(F)C=C(C=C2)C(N)=O)C=C1	3667.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,1TMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N[Si](C)(C)C)C=C3F)C=C2)=C1	3619.8	Semi standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,1TMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N[Si](C)(C)C)C=C3F)C=C2)=C1	3219.8	Standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,1TMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N[Si](C)(C)C)C=C3F)C=C2)=C1	4299.8	Standard polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,2TMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3F)C=C2)=C1	3581.0	Semi standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,2TMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3F)C=C2)=C1	3271.4	Standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,2TMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C=C3F)C=C2)=C1	4096.3	Standard polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,1TBDMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3F)C=C2)=C1	3807.5	Semi standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,1TBDMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3F)C=C2)=C1	3412.3	Standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,1TBDMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N[Si](C)(C)C(C)(C)C)C=C3F)C=C2)=C1	4352.7	Standard polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,2TBDMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3F)C=C2)=C1	3964.4	Semi standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,2TBDMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3F)C=C2)=C1	3639.0	Standard non polar	33892256
(S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide,2TBDMS,isomer #1	CC1=CC(C)=CC(C2CCCN2CC2=CC=C(OC3=CC=C(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C3F)C=C2)=C1	4152.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lyc-0933100000-b7a3ff5bd3fbbf8fedfc	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 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 - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 10V, Positive-QTOF	splash10-014i-0000900000-617c20e283f3fed7f93d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 20V, Positive-QTOF	splash10-00kf-0092500000-101515efc5416c81aac3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 40V, Positive-QTOF	splash10-0006-1393000000-f58780d29738ef6b9385	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 10V, Negative-QTOF	splash10-014i-0000900000-a21ace48b2616e7993c3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 20V, Negative-QTOF	splash10-014i-1415900000-6ef9335db81d7491e1ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide 40V, Negative-QTOF	splash10-0006-9411200000-4ae590d6e46a40ed4c74	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

58805754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44256416

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 (S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide (HMDB0244422)

MOL for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

3D MOL for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

3D SDF for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

3D-SDF for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

PDB for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

3D PDB for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

SMILES for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

INCHI for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

Structure for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

3D Structure for HMDB0244422 ((S)-4-(4-((2-(3,5-Dimethylphenyl)pyrrolidin-1-yl)Methyl)phenoxy)-3-fluorobenzaMide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra