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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:45:06 UTC

Update Date

2021-09-26 23:07:23 UTC

HMDB ID

HMDB0253856

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine

Description

(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group. Based on a literature review a significant number of articles have been published on (2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine 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


  Mrv1652309112114452D          

 28 30  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END

HMDB0253856
     RDKit          3D
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.1408   -2.2277    2.3519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -0.8520    2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -0.4826    3.3858 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.2081    2.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.4922    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.2549    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.5977   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    1.5023   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.1942   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.5680    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.8058    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.8934    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.4539   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.1923   -0.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1679   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.9302   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.2462   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -3.2723    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -3.0128    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.6609    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.6592    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.1375   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -0.5966   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -1.0006   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.1371   -3.1070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    0.0170   -3.5550 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -1.1309   -2.3929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -0.9253   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    0.5955    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.2625   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    2.2027    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.0391    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    1.9169    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.4095    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.9905   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.8538    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    3.2379   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    2.6010    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.1059   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.2726   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.4877   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -4.2917   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -3.8095    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.4475    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.3620    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.3658   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.5061   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28  5  1  0
 15 10  1  0
 21 16  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 28 47  1  0
M  END


  Mrv1652309112114452D          

 28 30  0  0  0  0            999 V2000
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993   -0.9355    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8743   -2.3645    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253856

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC(=CC(COC2CCCNC2C2=CC=CC=C2)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2

> <INCHI_KEY>
FCDRFVCGMLUYPG-UHFFFAOYSA-N

> <FORMULA>
C20H19F6NO

> <MOLECULAR_WEIGHT>
403.368

> <EXACT_MASS>
403.137083214

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.766616945006945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
5.490120824666667

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.783906025272087

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
93.79090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253856
     RDKit          3D
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.1408   -2.2277    2.3519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -0.8520    2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -0.4826    3.3858 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.2081    2.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.4922    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.2549    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.5977   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    1.5023   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.1942   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.5680    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.8058    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.8934    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.4539   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.1923   -0.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1679   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.9302   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.2462   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -3.2723    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -3.0128    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.6609    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.6592    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.1375   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -0.5966   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -1.0006   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.1371   -3.1070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    0.0170   -3.5550 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -1.1309   -2.3929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -0.9253   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    0.5955    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.2625   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    2.2027    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.0391    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    1.9169    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.4095    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.9905   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.8538    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    3.2379   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    2.6010    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.1059   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.2726   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.4877   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -4.2917   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -3.8095    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.4475    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.3620    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.3658   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.5061   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28  5  1  0
 15 10  1  0
 21 16  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 28 47  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       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      -5.335   3.080   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -3.795   1.540   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -6.875   1.540   0.000  0.00  0.00           F+0
HETATM   25  C   UNK     0      -8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   26  F   UNK     0      -9.336  -3.850   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -8.772  -1.746   0.000  0.00  0.00           F+0
HETATM   28  F   UNK     0      -7.232  -4.414   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    3   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   15                                                       
CONECT   21   19   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   17   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0253856
HETATM    1  F1  UNL     1      -5.141  -2.228   2.352  1.00  0.00           F  
HETATM    2  C1  UNL     1      -4.905  -0.852   2.281  1.00  0.00           C  
HETATM    3  F2  UNL     1      -4.131  -0.483   3.386  1.00  0.00           F  
HETATM    4  F3  UNL     1      -6.100  -0.208   2.428  1.00  0.00           F  
HETATM    5  C2  UNL     1      -4.195  -0.492   1.050  1.00  0.00           C  
HETATM    6  C3  UNL     1      -3.021   0.255   1.055  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.359   0.598  -0.101  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.212   1.502  -0.139  1.00  0.00           C  
HETATM    9  O1  UNL     1      -0.016   1.194  -0.247  1.00  0.00           O  
HETATM   10  C6  UNL     1       0.983   0.568   0.366  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.544   1.806   1.327  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.756   2.893   0.340  1.00  0.00           C  
HETATM   13  C9  UNL     1       3.042   2.454  -0.382  1.00  0.00           C  
HETATM   14  N1  UNL     1       2.975   1.192  -0.959  1.00  0.00           N  
HETATM   15  C10 UNL     1       2.123   0.168  -0.445  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.022  -0.930  -0.024  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.700  -2.246  -0.235  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.588  -3.272   0.096  1.00  0.00           C  
HETATM   19  C14 UNL     1       4.822  -3.013   0.655  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.126  -1.661   0.873  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.258  -0.659   0.540  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.955   0.137  -1.271  1.00  0.00           C  
HETATM   23  C18 UNL     1      -4.103  -0.597  -1.311  1.00  0.00           C  
HETATM   24  C19 UNL     1      -4.720  -1.001  -2.626  1.00  0.00           C  
HETATM   25  F4  UNL     1      -4.131  -2.137  -3.107  1.00  0.00           F  
HETATM   26  F5  UNL     1      -4.485   0.017  -3.555  1.00  0.00           F  
HETATM   27  F6  UNL     1      -6.056  -1.131  -2.393  1.00  0.00           F  
HETATM   28  C20 UNL     1      -4.745  -0.925  -0.140  1.00  0.00           C  
HETATM   29  H1  UNL     1      -2.617   0.596   2.026  1.00  0.00           H  
HETATM   30  H2  UNL     1      -1.504   2.263  -1.007  1.00  0.00           H  
HETATM   31  H3  UNL     1      -1.455   2.203   0.788  1.00  0.00           H  
HETATM   32  H4  UNL     1       0.694  -0.039   1.185  1.00  0.00           H  
HETATM   33  H5  UNL     1       0.781   1.917   2.054  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.459   1.409   1.693  1.00  0.00           H  
HETATM   35  H7  UNL     1       0.986   2.990  -0.456  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.866   3.854   0.803  1.00  0.00           H  
HETATM   37  H9  UNL     1       3.202   3.238  -1.145  1.00  0.00           H  
HETATM   38  H10 UNL     1       3.906   2.601   0.333  1.00  0.00           H  
HETATM   39  H11 UNL     1       3.183   1.106  -1.953  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.663  -0.273  -1.412  1.00  0.00           H  
HETATM   41  H13 UNL     1       1.756  -2.488  -0.674  1.00  0.00           H  
HETATM   42  H14 UNL     1       3.337  -4.292  -0.076  1.00  0.00           H  
HETATM   43  H15 UNL     1       5.497  -3.810   0.897  1.00  0.00           H  
HETATM   44  H16 UNL     1       6.091  -1.448   1.313  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.588   0.362   0.714  1.00  0.00           H  
HETATM   46  H18 UNL     1      -2.447   0.366  -2.217  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.651  -1.506  -0.186  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4    5
CONECT    5    6    6   28
CONECT    6    7   29
CONECT    7    8   22   22
CONECT    8    9   30   31
CONECT    9   10
CONECT   10   11   15   32
CONECT   11   12   33   34
CONECT   12   13   35   36
CONECT   13   14   37   38
CONECT   14   15   39
CONECT   15   16   40
CONECT   16   17   17   21
CONECT   17   18   41
CONECT   18   19   19   42
CONECT   19   20   43
CONECT   20   21   21   44
CONECT   21   45
CONECT   22   23   46
CONECT   23   24   28   28
CONECT   24   25   26   27
CONECT   28   47
END

HMDB0253856
     RDKit          3D
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine
 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.1408   -2.2277    2.3519 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9047   -0.8520    2.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1314   -0.4826    3.3858 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0995   -0.2081    2.4279 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1952   -0.4922    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    0.2549    1.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3585    0.5977   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115    1.5023   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.1942   -0.2469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834    0.5680    0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    1.8058    1.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    2.8934    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422    2.4539   -0.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    1.1923   -0.9587 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232    0.1679   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -0.9302   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -2.2462   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -3.2723    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -3.0128    0.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1264   -1.6609    0.8731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -0.6592    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548    0.1375   -1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1034   -0.5966   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -1.0006   -2.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -2.1371   -3.1070 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847    0.0170   -3.5550 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0562   -1.1309   -2.3929 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -0.9253   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    0.5955    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.2625   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552    2.2027    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.0391    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7812    1.9169    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.4095    1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9856    2.9905   -0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    3.8538    0.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    3.2379   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    2.6010    0.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826    1.1059   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -0.2726   -1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.4877   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -4.2917   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4970   -3.8095    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908   -1.4475    1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5875    0.3620    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.3658   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6513   -1.5061   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
  7 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 23 28  2  0
 28  5  1  0
 15 10  1  0
 21 16  1  0
  6 29  1  0
  8 30  1  0
  8 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  0
 17 41  1  0
 18 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 28 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉F₆NO

Average Molecular Weight

403.368

Monoisotopic Molecular Weight

403.137083214

IUPAC Name

3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine

Traditional Name

3-{[3,5-bis(trifluoromethyl)phenyl]methoxy}-2-phenylpiperidine

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC(=CC(COC2CCCNC2C2=CC=CC=C2)=C1)C(F)(F)F

InChI Identifier

InChI=1S/C20H19F6NO/c21-19(22,23)15-9-13(10-16(11-15)20(24,25)26)12-28-17-7-4-8-27-18(17)14-5-2-1-3-6-14/h1-3,5-6,9-11,17-18,27H,4,7-8,12H2

InChI Key

FCDRFVCGMLUYPG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Trifluoromethylbenzene
Benzylether
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Azacycle
Secondary amine
Dialkyl ether
Secondary aliphatic amine
Ether
Hydrocarbon derivative
Organofluoride
Organohalogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Amine
Alkyl halide
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	4.46	ALOGPS
logP	5.49	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	8.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.26 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.79 m³·mol⁻¹	ChemAxon
Polarizability	35.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.688	30932474
DeepCCS	[M-H]-	182.33	30932474
DeepCCS	[M-2H]-	216.637	30932474
DeepCCS	[M+Na]+	192.222	30932474
AllCCS	[M+H]+	190.8	32859911
AllCCS	[M+H-H2O]+	188.1	32859911
AllCCS	[M+NH4]+	193.3	32859911
AllCCS	[M+Na]+	194.0	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine	FC(F)(F)C1=CC(=CC(COC2CCCNC2C2=CC=CC=C2)=C1)C(F)(F)F	2311.0	Standard polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine	FC(F)(F)C1=CC(=CC(COC2CCCNC2C2=CC=CC=C2)=C1)C(F)(F)F	2130.5	Standard non polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine	FC(F)(F)C1=CC(=CC(COC2CCCNC2C2=CC=CC=C2)=C1)C(F)(F)F	2037.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine,1TMS,isomer #1	C[Si](C)(C)N1CCCC(OCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C1C1=CC=CC=C1	2173.3	Semi standard non polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine,1TMS,isomer #1	C[Si](C)(C)N1CCCC(OCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C1C1=CC=CC=C1	2199.9	Standard non polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine,1TMS,isomer #1	C[Si](C)(C)N1CCCC(OCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C1C1=CC=CC=C1	2487.0	Standard polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(OCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C1C1=CC=CC=C1	2371.7	Semi standard non polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(OCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C1C1=CC=CC=C1	2397.2	Standard non polar	33892256
(2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCC(OCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)C1C1=CC=CC=C1	2586.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3951000000-2085593564db17f4e8f1	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine 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

3508740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4302965

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 (2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine (HMDB0253856)

MOL for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

3D MOL for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

3D SDF for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

3D-SDF for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

PDB for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

3D PDB for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

SMILES for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

INCHI for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

Structure for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

3D Structure for HMDB0253856 ((2S,3S)-3-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra