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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:32:22 UTC

Update Date

2021-09-26 23:02:00 UTC

HMDB ID

HMDB0250509

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine

Description

(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine, also known as (2S,3S)-2-phenyl-3-((5-trifluoromethoxy-2-methoxy)benzylamino)piperidine, 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 very few articles have been published on (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s)-n-(2-methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 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

  Mrv1652309112109322D          

 27 29  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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
    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

HMDB0250509
     RDKit          3D
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.9704   -3.1371   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.8254   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.7714   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.8281   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    0.2673   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    1.4962   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.5996   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.5687   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    3.4143   -0.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    1.2436    0.1391 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    2.9572    0.6993 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.5889   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5190   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.3145    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    0.6997   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -0.2830    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -0.1299    2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -0.5011    3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.1245    3.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.5834    1.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -0.3332    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.1408   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -0.7916   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -0.5706   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.3170   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    0.9631   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.7044   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -3.6646   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.2806   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -3.6870   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -1.7771   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    0.2288   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    2.6157   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.3384    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.3843    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    0.5418   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2349    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.8502    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.9231    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.0674    4.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.6308    3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -1.0647    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.4401    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    1.3606    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.3393    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -1.5520   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -1.1429   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.4638   -3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.6976   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    1.2658    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13  3  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

  Mrv1652309112109322D          

 27 29  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   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
    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
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -3.6020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599   -2.1730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250509

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(CNC2CCCNC2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3

> <INCHI_KEY>
ZIWFCOIGUNPHPM-UHFFFAOYSA-N

> <FORMULA>
C20H23F3N2O2

> <MOLECULAR_WEIGHT>
380.411

> <EXACT_MASS>
380.171162478

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
37.64678549640111

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
4.690436275333333

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.754849090794616

> <JCHEM_POLAR_SURFACE_AREA>
42.52

> <JCHEM_REFRACTIVITY>
93.05790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250509
     RDKit          3D
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.9704   -3.1371   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.8254   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.7714   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.8281   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    0.2673   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    1.4962   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.5996   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.5687   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    3.4143   -0.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    1.2436    0.1391 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    2.9572    0.6993 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.5889   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5190   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.3145    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    0.6997   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -0.2830    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -0.1299    2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -0.5011    3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.1245    3.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.5834    1.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -0.3332    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.1408   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -0.7916   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -0.5706   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.3170   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    0.9631   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.7044   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -3.6646   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.2806   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -3.6870   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -1.7771   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    0.2288   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    2.6157   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.3384    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.3843    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    0.5418   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2349    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.8502    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.9231    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.0674    4.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.6308    3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -1.0647    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.4401    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    1.3606    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.3393    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -1.5520   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -1.1429   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.4638   -3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.6976   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    1.2658    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13  3  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  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   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0       5.335  -6.160   0.000  0.00  0.00           F+0
HETATM   12  F   UNK     0       7.438  -6.724   0.000  0.00  0.00           F+0
HETATM   13  F   UNK     0       5.898  -4.056   0.000  0.00  0.00           F+0
HETATM   14  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.003  -0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      16.004  -0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10                                                       
CONECT   10    9   11   12   13                                             
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13   10                                                            
CONECT   14    4   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0250509
HETATM    1  C1  UNL     1       1.970  -3.137  -1.291  1.00  0.00           C  
HETATM    2  O1  UNL     1       1.738  -1.825  -0.951  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.570  -0.771  -1.138  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.854  -0.828  -1.718  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.597   0.267  -1.810  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.125   1.496  -1.345  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.040   2.600  -1.453  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.754   2.569  -0.145  1.00  0.00           C  
HETATM    9  F1  UNL     1       6.790   3.414  -0.069  1.00  0.00           F  
HETATM   10  F2  UNL     1       5.980   1.244   0.139  1.00  0.00           F  
HETATM   11  F3  UNL     1       4.639   2.957   0.699  1.00  0.00           F  
HETATM   12  C7  UNL     1       2.876   1.589  -0.811  1.00  0.00           C  
HETATM   13  C8  UNL     1       2.078   0.519  -0.693  1.00  0.00           C  
HETATM   14  C9  UNL     1       0.865   0.314   0.020  1.00  0.00           C  
HETATM   15  N1  UNL     1      -0.483   0.700  -0.007  1.00  0.00           N  
HETATM   16  C10 UNL     1      -1.140  -0.283   0.968  1.00  0.00           C  
HETATM   17  C11 UNL     1      -0.525  -0.130   2.319  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.441  -0.501   3.467  1.00  0.00           C  
HETATM   19  C13 UNL     1      -2.856  -0.124   3.225  1.00  0.00           C  
HETATM   20  N2  UNL     1      -3.027   0.583   1.977  1.00  0.00           N  
HETATM   21  C14 UNL     1      -2.565  -0.333   0.909  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.308  -0.141  -0.301  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.952  -0.792  -1.451  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.679  -0.571  -2.641  1.00  0.00           C  
HETATM   25  C18 UNL     1      -4.760   0.317  -2.652  1.00  0.00           C  
HETATM   26  C19 UNL     1      -5.114   0.963  -1.466  1.00  0.00           C  
HETATM   27  C20 UNL     1      -4.373   0.704  -0.337  1.00  0.00           C  
HETATM   28  H1  UNL     1       2.619  -3.665  -0.530  1.00  0.00           H  
HETATM   29  H2  UNL     1       2.463  -3.281  -2.268  1.00  0.00           H  
HETATM   30  H3  UNL     1       0.965  -3.687  -1.350  1.00  0.00           H  
HETATM   31  H4  UNL     1       4.213  -1.777  -2.058  1.00  0.00           H  
HETATM   32  H5  UNL     1       5.565   0.229  -2.246  1.00  0.00           H  
HETATM   33  H6  UNL     1       2.580   2.616  -0.511  1.00  0.00           H  
HETATM   34  H7  UNL     1       1.084   1.338   0.887  1.00  0.00           H  
HETATM   35  H8  UNL     1       1.155  -0.384   0.920  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.935   0.542  -0.918  1.00  0.00           H  
HETATM   37  H10 UNL     1      -0.685  -1.235   0.531  1.00  0.00           H  
HETATM   38  H11 UNL     1       0.386  -0.850   2.425  1.00  0.00           H  
HETATM   39  H12 UNL     1      -0.212   0.923   2.471  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.055  -0.067   4.388  1.00  0.00           H  
HETATM   41  H14 UNL     1      -1.402  -1.631   3.632  1.00  0.00           H  
HETATM   42  H15 UNL     1      -3.507  -1.065   3.092  1.00  0.00           H  
HETATM   43  H16 UNL     1      -3.335   0.440   4.050  1.00  0.00           H  
HETATM   44  H17 UNL     1      -2.287   1.361   2.054  1.00  0.00           H  
HETATM   45  H18 UNL     1      -2.868  -1.339   1.413  1.00  0.00           H  
HETATM   46  H19 UNL     1      -2.155  -1.552  -1.435  1.00  0.00           H  
HETATM   47  H20 UNL     1      -3.393  -1.143  -3.550  1.00  0.00           H  
HETATM   48  H21 UNL     1      -5.287   0.464  -3.541  1.00  0.00           H  
HETATM   49  H22 UNL     1      -5.934   1.698  -1.488  1.00  0.00           H  
HETATM   50  H23 UNL     1      -4.628   1.266   0.588  1.00  0.00           H  
CONECT    1    2   28   29   30
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   31
CONECT    5    6    6   32
CONECT    6    7   12
CONECT    7    8
CONECT    8    9   10   11
CONECT   12   13   13   33
CONECT   13   14
CONECT   14   15   34   35
CONECT   15   16   36
CONECT   16   17   21   37
CONECT   17   18   38   39
CONECT   18   19   40   41
CONECT   19   20   42   43
CONECT   20   21   44
CONECT   21   22   45
CONECT   22   23   23   27
CONECT   23   24   46
CONECT   24   25   25   47
CONECT   25   26   48
CONECT   26   27   27   49
CONECT   27   50
END

HMDB0250509
     RDKit          3D
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine
 50 52  0  0  0  0  0  0  0  0999 V2000
    1.9704   -3.1371   -1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -1.8254   -0.9508 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -0.7714   -1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8538   -0.8281   -1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    0.2673   -1.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    1.4962   -1.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0396    2.5996   -1.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    2.5687   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7905    3.4143   -0.0687 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9802    1.2436    0.1391 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389    2.9572    0.6993 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    1.5889   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5190   -0.6927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646    0.3145    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4831    0.6997   -0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404   -0.2830    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5251   -0.1299    2.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -0.5011    3.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.1245    3.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272    0.5834    1.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653   -0.3332    0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3080   -0.1408   -0.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9525   -0.7916   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6787   -0.5706   -2.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7601    0.3170   -2.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1136    0.9631   -1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    0.7044   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -3.6646   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.2806   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9650   -3.6870   -1.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2126   -1.7771   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    0.2288   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802    2.6157   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841    1.3384    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554   -0.3843    0.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9348    0.5418   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6852   -1.2349    0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3859   -0.8502    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118    0.9231    2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -0.0674    4.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4022   -1.6308    3.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070   -1.0647    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3348    0.4401    4.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868    1.3606    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.3393    1.4127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1551   -1.5520   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3930   -1.1429   -3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2872    0.4638   -3.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9342    1.6976   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    1.2658    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 13  3  1  0
 21 16  1  0
 27 22  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 12 33  1  0
 14 34  1  0
 14 35  1  0
 15 36  1  0
 16 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  0
 19 43  1  0
 20 44  1  0
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 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
 27 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2S,3S)-2-Phenyl-3-((5-trifluoromethoxy-2-methoxy)benzylamino)piperidine	HMDB
3-(2-Methoxy-5-trifluoromethoxybenzyl)amino-2-piperidine	HMDB

Chemical Formula

C₂₀H₂₃F₃N₂O₂

Average Molecular Weight

380.411

Monoisotopic Molecular Weight

380.171162478

IUPAC Name

N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

Traditional Name

N-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine

CAS Registry Number

Not Available

SMILES

COC1=C(CNC2CCCNC2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1

InChI Identifier

InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-17-8-5-11-24-19(17)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19,24-25H,5,8,11,13H2,1H3

InChI Key

ZIWFCOIGUNPHPM-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
Phenoxy compound
Anisole
Benzylamine
Phenol ether
Phenylmethylamine
Methoxybenzene
Alkyl aryl ether
3-aminopiperidine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Trihalomethane
Azacycle
Secondary amine
Secondary aliphatic amine
Ether
Hydrocarbon derivative
Organohalogen compound
Organofluoride
Organonitrogen compound
Halomethane
Organic nitrogen compound
Organooxygen compound
Organic oxygen compound
Amine
Alkyl halide
Alkyl fluoride
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	2.77	ALOGPS
logP	4.69	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Basic)	8.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	42.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.06 m³·mol⁻¹	ChemAxon
Polarizability	37.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	184.57	30932474
DeepCCS	[M-H]-	182.099	30932474
DeepCCS	[M-2H]-	217.081	30932474
DeepCCS	[M+Na]+	193.372	30932474
AllCCS	[M+H]+	190.7	32859911
AllCCS	[M+H-H2O]+	187.9	32859911
AllCCS	[M+NH4]+	193.4	32859911
AllCCS	[M+Na]+	194.2	32859911
AllCCS	[M-H]-	190.2	32859911
AllCCS	[M+Na-2H]-	189.9	32859911
AllCCS	[M+HCOO]-	189.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine	COC1=C(CNC2CCCNC2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1	3047.9	Standard polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine	COC1=C(CNC2CCCNC2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1	2521.8	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine	COC1=C(CNC2CCCNC2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1	2363.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C	2481.5	Semi standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C	2584.2	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C	3234.1	Standard polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TMS,isomer #2	COC1=CC=C(OC(F)(F)F)C=C1CNC1CCCN([Si](C)(C)C)C1C1=CC=CC=C1	2463.4	Semi standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TMS,isomer #2	COC1=CC=C(OC(F)(F)F)C=C1CNC1CCCN([Si](C)(C)C)C1C1=CC=CC=C1	2483.1	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TMS,isomer #2	COC1=CC=C(OC(F)(F)F)C=C1CNC1CCCN([Si](C)(C)C)C1C1=CC=CC=C1	3182.2	Standard polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,2TMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCN([Si](C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C	2531.0	Semi standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,2TMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCN([Si](C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C	2295.6	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,2TMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCN([Si](C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C	3074.7	Standard polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TBDMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2688.3	Semi standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TBDMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2781.9	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TBDMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCNC1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3305.0	Standard polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TBDMS,isomer #2	COC1=CC=C(OC(F)(F)F)C=C1CNC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2666.5	Semi standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TBDMS,isomer #2	COC1=CC=C(OC(F)(F)F)C=C1CNC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	2754.6	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,1TBDMS,isomer #2	COC1=CC=C(OC(F)(F)F)C=C1CNC1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1	3285.7	Standard polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,2TBDMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2940.3	Semi standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,2TBDMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	2925.7	Standard non polar	33892256
(2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine,2TBDMS,isomer #1	COC1=CC=C(OC(F)(F)F)C=C1CN(C1CCCN([Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1)[Si](C)(C)C(C)(C)C	3246.5	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)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0n29-2879000000-be1e3bf11318e0c052a4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 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 - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 10V, Positive-QTOF	splash10-001i-0039000000-760ecda77ea00eb02ccc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 20V, Positive-QTOF	splash10-0a59-0797000000-8435eba1cfdfa60435bd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 40V, Positive-QTOF	splash10-0a4l-4930000000-7dc5498578a404394539	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 10V, Negative-QTOF	splash10-004i-0209000000-7785f5c7cd6d5714b65d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 20V, Negative-QTOF	splash10-004i-0729000000-79903dcac27e66a3359c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine 40V, Negative-QTOF	splash10-0fbd-8942000000-65c7a7994f0a9b8d990a	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

8040339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9864647

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)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine (HMDB0250509)

MOL for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

3D MOL for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

3D SDF for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

3D-SDF for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

PDB for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

3D PDB for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

SMILES for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

INCHI for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

Structure for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

3D Structure for HMDB0250509 ((2S,3S)-N-(2-Methoxy-5-(trifluoromethoxy)benzyl)-2-phenylpiperidin-3-amine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra