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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:56:07 UTC

Update Date

2021-09-26 23:01:08 UTC

HMDB ID

HMDB0249969

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol

Description

(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review very few articles have been published on (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2r)-1,1,1-trifluoro-2-{4-[(2s)-2-{[(3s)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulfonyl)piperazin-1-yl]phenyl}propan-2-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 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


  Mrv1652309112108562D          

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M  END

HMDB0249969
     RDKit          3D
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Th...
 65 68  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112108562D          

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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249969

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1COCCN1CC1CN(CCN1C1=CC=C(C=C1)C(C)(O)C(F)(F)F)S(=O)(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3

> <INCHI_KEY>
OJTJLEFGCNYTBQ-UHFFFAOYSA-N

> <FORMULA>
C23H30F3N3O4S2

> <MOLECULAR_WEIGHT>
533.63

> <EXACT_MASS>
533.162983295

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
51.839707652773605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trifluoro-2-(4-{2-[(3-methylmorpholin-4-yl)methyl]-4-(thiophene-2-sulfonyl)piperazin-1-yl}phenyl)propan-2-ol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
3.515882803

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.860227388653568

> <JCHEM_PKA_STRONGEST_BASIC>
6.352327187608149

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
128.58060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoro-2-(4-{2-[(3-methylmorpholin-4-yl)methyl]-4-(thiophene-2-sulfonyl)piperazin-1-yl}phenyl)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249969
     RDKit          3D
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Th...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0606   -4.3736    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -3.7522   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -4.7392   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -4.2048   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -2.9926   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -2.6262    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.5126    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.4299   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -0.1777    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.6597    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    1.6946   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.5065   -0.6924 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2728    0.1775   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    1.7588   -2.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    2.6852   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    3.6309   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    4.4194   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    4.2091    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.9214    1.5730 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    2.3870   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.4002   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.6281   -0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.6819   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.2917    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -0.1985    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    0.8663   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.9003    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960   -0.3469   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3564    0.8523    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887    2.0855   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0599    1.9785   -0.2327 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    3.2846    0.0541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    2.0837   -1.8705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.8455   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.7476   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -4.5075   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -5.3744    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -3.7706    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -3.5643   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -5.5090   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -5.2877    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -3.0582   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479   -2.2617   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -1.8642    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -3.5520    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.7594   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.2351   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.4665    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.1740    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    1.2514    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    3.7370   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    5.2246   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946    4.7693    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    3.0962   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    2.9594   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    1.8590   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.6762   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.1614    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -0.9868    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.1482   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -0.6496   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6039   -1.2084    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    0.6288    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.6737   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.5570   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  2  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 11 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 27 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 26 34  1  0
 34 35  2  0
  7  2  1  0
 22  9  1  0
 35 23  1  0
 19 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 24 58  1  0
 25 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 34 64  1  0
 35 65  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       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   24  F   UNK     0       1.334   6.930   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0      -0.206   5.390   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       2.874   5.390   0.000  0.00  0.00           F+0
HETATM   27  O   UNK     0      -0.206   3.850   0.000  0.00  0.00           O+0
HETATM   28  S   UNK     0       1.334  -6.930   0.000  0.00  0.00           S+0
HETATM   29  O   UNK     0      -0.206  -6.930   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.874  -6.930   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.088  -9.375   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.564 -10.840   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.104 -10.840   0.000  0.00  0.00           C+0
HETATM   35  S   UNK     0       2.580  -9.375   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    9   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23   27                                             
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   21                                                            
CONECT   28   11   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   32   35                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   31                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    HMDB0249969
HETATM    1  C1  UNL     1      -0.061  -4.374   0.376  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.984  -3.752  -0.500  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.111  -4.739  -0.664  1.00  0.00           C  
HETATM    4  O1  UNL     1       3.253  -4.205  -1.189  1.00  0.00           O  
HETATM    5  C4  UNL     1       3.646  -2.993  -0.687  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.744  -2.626   0.491  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.420  -2.513   0.130  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.781  -1.430  -0.444  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.508  -0.178   0.282  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.588   0.660   0.813  1.00  0.00           C  
HETATM   11  N2  UNL     1       2.087   1.695  -0.045  1.00  0.00           N  
HETATM   12  S1  UNL     1       3.626   1.506  -0.692  1.00  0.00           S  
HETATM   13  O2  UNL     1       4.273   0.178  -0.427  1.00  0.00           O  
HETATM   14  O3  UNL     1       3.533   1.759  -2.192  1.00  0.00           O  
HETATM   15  C9  UNL     1       4.782   2.685  -0.040  1.00  0.00           C  
HETATM   16  C10 UNL     1       5.492   3.631  -0.725  1.00  0.00           C  
HETATM   17  C11 UNL     1       6.313   4.419  -0.018  1.00  0.00           C  
HETATM   18  C12 UNL     1       6.372   4.209   1.335  1.00  0.00           C  
HETATM   19  S2  UNL     1       5.282   2.921   1.573  1.00  0.00           S  
HETATM   20  C13 UNL     1       1.146   2.387  -0.841  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.274   1.400  -1.590  1.00  0.00           C  
HETATM   22  N3  UNL     1      -0.396   0.628  -0.559  1.00  0.00           N  
HETATM   23  C15 UNL     1      -1.791   0.682  -0.391  1.00  0.00           C  
HETATM   24  C16 UNL     1      -2.491  -0.292   0.285  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.853  -0.199   0.440  1.00  0.00           C  
HETATM   26  C18 UNL     1      -4.574   0.866  -0.070  1.00  0.00           C  
HETATM   27  C19 UNL     1      -6.030   0.900   0.124  1.00  0.00           C  
HETATM   28  C20 UNL     1      -6.596  -0.347  -0.559  1.00  0.00           C  
HETATM   29  O4  UNL     1      -6.356   0.852   1.475  1.00  0.00           O  
HETATM   30  C21 UNL     1      -6.689   2.086  -0.500  1.00  0.00           C  
HETATM   31  F1  UNL     1      -8.060   1.979  -0.233  1.00  0.00           F  
HETATM   32  F2  UNL     1      -6.296   3.285   0.054  1.00  0.00           F  
HETATM   33  F3  UNL     1      -6.558   2.084  -1.871  1.00  0.00           F  
HETATM   34  C22 UNL     1      -3.878   1.845  -0.748  1.00  0.00           C  
HETATM   35  C23 UNL     1      -2.501   1.748  -0.903  1.00  0.00           C  
HETATM   36  H1  UNL     1      -1.026  -4.507  -0.124  1.00  0.00           H  
HETATM   37  H2  UNL     1       0.252  -5.374   0.744  1.00  0.00           H  
HETATM   38  H3  UNL     1      -0.249  -3.771   1.301  1.00  0.00           H  
HETATM   39  H4  UNL     1       0.547  -3.564  -1.490  1.00  0.00           H  
HETATM   40  H5  UNL     1       1.747  -5.509  -1.408  1.00  0.00           H  
HETATM   41  H6  UNL     1       2.232  -5.288   0.282  1.00  0.00           H  
HETATM   42  H7  UNL     1       4.677  -3.058  -0.266  1.00  0.00           H  
HETATM   43  H8  UNL     1       3.648  -2.262  -1.489  1.00  0.00           H  
HETATM   44  H9  UNL     1       3.273  -1.864   1.042  1.00  0.00           H  
HETATM   45  H10 UNL     1       2.836  -3.552   1.164  1.00  0.00           H  
HETATM   46  H11 UNL     1      -0.255  -1.759  -0.844  1.00  0.00           H  
HETATM   47  H12 UNL     1       1.296  -1.235  -1.443  1.00  0.00           H  
HETATM   48  H13 UNL     1      -0.177  -0.466   1.157  1.00  0.00           H  
HETATM   49  H14 UNL     1       2.428   0.174   1.281  1.00  0.00           H  
HETATM   50  H15 UNL     1       1.114   1.251   1.687  1.00  0.00           H  
HETATM   51  H16 UNL     1       5.387   3.737  -1.832  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.942   5.225  -0.472  1.00  0.00           H  
HETATM   53  H18 UNL     1       6.995   4.769   2.057  1.00  0.00           H  
HETATM   54  H19 UNL     1       1.672   3.096  -1.486  1.00  0.00           H  
HETATM   55  H20 UNL     1       0.460   2.959  -0.161  1.00  0.00           H  
HETATM   56  H21 UNL     1      -0.390   1.859  -2.314  1.00  0.00           H  
HETATM   57  H22 UNL     1       0.992   0.676  -2.071  1.00  0.00           H  
HETATM   58  H23 UNL     1      -2.001  -1.161   0.714  1.00  0.00           H  
HETATM   59  H24 UNL     1      -4.362  -0.987   0.977  1.00  0.00           H  
HETATM   60  H25 UNL     1      -7.583  -0.148  -1.001  1.00  0.00           H  
HETATM   61  H26 UNL     1      -5.924  -0.650  -1.402  1.00  0.00           H  
HETATM   62  H27 UNL     1      -6.604  -1.208   0.148  1.00  0.00           H  
HETATM   63  H28 UNL     1      -5.533   0.629   1.999  1.00  0.00           H  
HETATM   64  H29 UNL     1      -4.442   2.674  -1.145  1.00  0.00           H  
HETATM   65  H30 UNL     1      -2.036   2.557  -1.438  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3    7   39
CONECT    3    4   40   41
CONECT    4    5
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8
CONECT    8    9   46   47
CONECT    9   10   22   48
CONECT   10   11   49   50
CONECT   11   12   20
CONECT   12   13   13   14   14
CONECT   12   15
CONECT   15   16   16   19
CONECT   16   17   51
CONECT   17   18   18   52
CONECT   18   19   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23
CONECT   23   24   24   35
CONECT   24   25   58
CONECT   25   26   26   59
CONECT   26   27   34
CONECT   27   28   29   30
CONECT   28   60   61   62
CONECT   29   63
CONECT   30   31   32   33
CONECT   34   35   35   64
CONECT   35   65
END

HMDB0249969
     RDKit          3D
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Th...
 65 68  0  0  0  0  0  0  0  0999 V2000
   -0.0606   -4.3736    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9844   -3.7522   -0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110   -4.7392   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -4.2048   -1.1888 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459   -2.9926   -0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440   -2.6262    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.5126    0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -1.4299   -0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -0.1777    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.6597    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0866    1.6946   -0.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    1.5065   -0.6924 S   0  0  0  0  0  6  0  0  0  0  0  0
    4.2728    0.1775   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    1.7588   -2.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7825    2.6852   -0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915    3.6309   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    4.4194   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3721    4.2091    1.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2819    2.9214    1.5730 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1461    2.3870   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    1.4002   -1.5900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3960    0.6281   -0.5586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7908    0.6819   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.2917    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8533   -0.1985    0.4397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5744    0.8663   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305    0.9003    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5960   -0.3469   -0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3564    0.8523    1.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6887    2.0855   -0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0599    1.9785   -0.2327 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2965    3.2846    0.0541 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5576    2.0837   -1.8705 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    1.8455   -0.7481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.7476   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -4.5075   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2516   -5.3744    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492   -3.7706    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -3.5643   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7469   -5.5090   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321   -5.2877    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -3.0582   -0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6479   -2.2617   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2727   -1.8642    1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362   -3.5520    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2550   -1.7594   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.2351   -1.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767   -0.4665    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.1740    1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    1.2514    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3873    3.7370   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9420    5.2246   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9946    4.7693    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    3.0962   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4599    2.9594   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    1.8590   -2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9917    0.6762   -2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0011   -1.1614    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621   -0.9868    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5834   -0.1482   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9237   -0.6496   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6039   -1.2084    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    0.6288    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416    2.6737   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    2.5570   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
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 34 35  2  0
  7  2  1  0
 22  9  1  0
 35 23  1  0
 19 15  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  3 40  1  0
  3 41  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2R)-1,1,1-Trifluoro-2-{4-[(2S)-2-{[(3S)-3-methylmorpholin-4-yl]methyl}-4-(thiophen-2-ylsulphonyl)piperazin-1-yl]phenyl}propan-2-ol	Generator
1,1,1-Trifluoro-2-(4-{2-[(3-methylmorpholin-4-yl)methyl]-4-(thiophene-2-sulphonyl)piperazin-1-yl}phenyl)propan-2-ol	HMDB

Chemical Formula

C₂₃H₃₀F₃N₃O₄S₂

Average Molecular Weight

533.63

Monoisotopic Molecular Weight

533.162983295

IUPAC Name

1,1,1-trifluoro-2-(4-{2-[(3-methylmorpholin-4-yl)methyl]-4-(thiophene-2-sulfonyl)piperazin-1-yl}phenyl)propan-2-ol

Traditional Name

1,1,1-trifluoro-2-(4-{2-[(3-methylmorpholin-4-yl)methyl]-4-(thiophene-2-sulfonyl)piperazin-1-yl}phenyl)propan-2-ol

CAS Registry Number

Not Available

SMILES

CC1COCCN1CC1CN(CCN1C1=CC=C(C=C1)C(C)(O)C(F)(F)F)S(=O)(=O)C1=CC=CS1

InChI Identifier

InChI=1S/C23H30F3N3O4S2/c1-17-16-33-12-11-27(17)14-20-15-28(35(31,32)21-4-3-13-34-21)9-10-29(20)19-7-5-18(6-8-19)22(2,30)23(24,25)26/h3-8,13,17,20,30H,9-12,14-16H2,1-2H3

InChI Key

OJTJLEFGCNYTBQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Tertiary aliphatic/aromatic amine
Aniline or substituted anilines
Dialkylarylamine
Monocyclic benzene moiety
Morpholine
Oxazinane
Organosulfonic acid amide
Benzenoid
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Heteroaromatic compound
Sulfonyl
Tertiary alcohol
Thiophene
Tertiary aliphatic amine
Tertiary amine
Fluorohydrin
Halohydrin
Azacycle
Oxacycle
Dialkyl ether
Ether
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Alcohol
Alkyl fluoride
Alkyl halide
Organic nitrogen compound
Amine
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)

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	2.65	ALOGPS
logP	3.52	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.86	ChemAxon
pKa (Strongest Basic)	6.35	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.32 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	128.58 m³·mol⁻¹	ChemAxon
Polarizability	51.84 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]+	211.19	30932474
DeepCCS	[M-H]-	208.794	30932474
DeepCCS	[M-2H]-	241.677	30932474
DeepCCS	[M+Na]+	217.358	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.6991 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1660.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	185.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	201.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	175.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	76.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	491.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	446.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	142.3 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	997.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	423.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1183.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	357.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	346.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	247.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	171.9 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol	CC1COCCN1CC1CN(CCN1C1=CC=C(C=C1)C(C)(O)C(F)(F)F)S(=O)(=O)C1=CC=CS1	5811.1	Standard polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol	CC1COCCN1CC1CN(CCN1C1=CC=C(C=C1)C(C)(O)C(F)(F)F)S(=O)(=O)C1=CC=CS1	3545.5	Standard non polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol	CC1COCCN1CC1CN(CCN1C1=CC=C(C=C1)C(C)(O)C(F)(F)F)S(=O)(=O)C1=CC=CS1	3688.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol,1TMS,isomer #1	CC1COCCN1CC1CN(S(=O)(=O)C2=CC=CS2)CCN1C1=CC=C(C(C)(O[Si](C)(C)C)C(F)(F)F)C=C1	3630.7	Semi standard non polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol,1TMS,isomer #1	CC1COCCN1CC1CN(S(=O)(=O)C2=CC=CS2)CCN1C1=CC=C(C(C)(O[Si](C)(C)C)C(F)(F)F)C=C1	3492.2	Standard non polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol,1TMS,isomer #1	CC1COCCN1CC1CN(S(=O)(=O)C2=CC=CS2)CCN1C1=CC=C(C(C)(O[Si](C)(C)C)C(F)(F)F)C=C1	4469.7	Standard polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol,1TBDMS,isomer #1	CC1COCCN1CC1CN(S(=O)(=O)C2=CC=CS2)CCN1C1=CC=C(C(C)(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C=C1	3849.2	Semi standard non polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol,1TBDMS,isomer #1	CC1COCCN1CC1CN(S(=O)(=O)C2=CC=CS2)CCN1C1=CC=C(C(C)(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C=C1	3743.1	Standard non polar	33892256
(2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol,1TBDMS,isomer #1	CC1COCCN1CC1CN(S(=O)(=O)C2=CC=CS2)CCN1C1=CC=C(C(C)(O[Si](C)(C)C(C)(C)C)C(F)(F)F)C=C1	4461.2	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 10V, Positive-QTOF	splash10-001i-0000090000-684654d994e0781c802a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 20V, Positive-QTOF	splash10-001l-0000980000-cd1bd6640eebf3ff1b09	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 40V, Positive-QTOF	splash10-0a5c-3138930000-e1754c1538e193cc1eca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 10V, Negative-QTOF	splash10-001i-0000190000-935088c1d7c63394fc57	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 20V, Negative-QTOF	splash10-02ai-0003960000-ac31514c4fa2b938a532	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol 40V, Negative-QTOF	splash10-0089-5912110000-2e992685c5b063c8c6fa	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70655675

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 (2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol (HMDB0249969)

MOL for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

3D MOL for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

3D SDF for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

3D-SDF for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

PDB for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

3D PDB for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

SMILES for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

INCHI for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

Structure for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

3D Structure for HMDB0249969 ((2r)-1,1,1-Trifluoro-2-{4-[(2s)-2-{[(3s)-3-Methylmorpholin-4-Yl]methyl}-4-(Thiophen-2-Ylsulfonyl)piperazin-1-Yl]phenyl}propan-2-Ol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra