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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-07-09 16:12:28 UTC

Update Date

2021-09-14 15:18:55 UTC

HMDB ID

HMDB0061012

Secondary Accession Numbers

HMDB61012

Metabolite Identification

Common Name

(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

Description

(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine is a metabolite of aprepitant. Aprepitant (Emend) is an antiemetic chemical compound that belongs to a class of drugs called substance P antagonists (SPA). It mediates its effect by blocking the neurokinin 1 (NK1) receptor. Aprepitant is manufactured by Merck & Co. under the brand name Emend for prevention of acute and delayed chemotherapy-induced nausea and vomiting (CINV) and for prevention of postoperative nausea and vomiting. It was approved by the FDA in 2003. (Wikipedia)

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 07091309122D          

 30 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  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
    0.7145   -3.7125    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
    0.0000   -2.4750    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   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
    3.5724   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  6  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  1  6  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 18 30  1  6  0  0  0
M  END

HMDB0061012
     RDKit          3D
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)m...
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0756   -2.0189    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.6909   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0628    0.0633    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.3642    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3767    0.1793    2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.7128    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.7566    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.3076    0.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.4629    0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2449    0.6903   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.4059   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.3786   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    2.6873   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    3.6875   -1.5131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    3.0152   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    2.0061   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.2392   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    0.5185    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.8370    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    1.6072    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.5010    0.6912 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.7704    2.0700 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    2.2985    2.1157 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.4011   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.3233   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.8321   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.2204   -2.9572 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.3158   -4.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -0.5461   -2.7900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -0.6307   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -2.4251   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.6652    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.7170    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.3241   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.5142    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -0.2331    3.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.2485    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.0539    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -2.7097    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -0.7466    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.0745   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514   -0.6229   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    1.1554   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    4.0514   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    2.2222    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    0.8377    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695    0.6586   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.2160   -2.5908 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  2  0
  9  4  1  0
 16 10  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  4 35  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  6
 11 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 24 47  1  0
 30 48  1  0
M  END


  Mrv0541 07091309122D          

 30 32  0  0  0  0            999 V2000
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  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
    0.7145   -3.7125    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
    0.0000   -2.4750    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   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    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
    3.5724   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -3.4105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -4.8395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 11  1  1  6  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  2  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16  4  2  0  0  0  0
 16  5  1  0  0  0  0
 17 12  1  6  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 27 20  1  0  0  0  0
 28  6  1  0  0  0  0
 28 17  1  0  0  0  0
 29  7  1  0  0  0  0
 29 18  1  0  0  0  0
 30 11  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
> <DATABASE_ID>
HMDB0061012

> <DATABASE_NAME>
hmdb

> <SMILES>
C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1

> <INCHI_KEY>
AFBDSAJOMZYQAI-CNOZUTPLSA-N

> <FORMULA>
C20H18F7NO2

> <MOLECULAR_WEIGHT>
437.3512

> <EXACT_MASS>
437.12257626

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.198484452920425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.691210867666666

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.961891793298308

> <JCHEM_POLAR_SURFACE_AREA>
30.49

> <JCHEM_REFRACTIVITY>
95.02700000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0061012
     RDKit          3D
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)m...
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0756   -2.0189    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.6909   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0628    0.0633    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.3642    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3767    0.1793    2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.7128    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.7566    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.3076    0.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.4629    0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2449    0.6903   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.4059   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.3786   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    2.6873   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    3.6875   -1.5131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    3.0152   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    2.0061   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.2392   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    0.5185    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.8370    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    1.6072    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.5010    0.6912 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.7704    2.0700 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    2.2985    2.1157 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.4011   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.3233   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.8321   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.2204   -2.9572 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.3158   -4.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -0.5461   -2.7900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -0.6307   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -2.4251   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.6652    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.7170    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.3241   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.5142    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -0.2331    3.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.2485    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.0539    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -2.7097    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -0.7466    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.0745   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514   -0.6229   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    1.1554   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    4.0514   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    2.2222    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    0.8377    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695    0.6586   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.2160   -2.5908 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  2  0
  9  4  1  0
 16 10  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  4 35  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  6
 11 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 24 47  1  0
 30 48  1  0
M  END

HEADER    PROTEIN                                 09-JUL-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-JUL-13         0                                  
HETATM    1  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   21  F   UNK     0       6.668  -0.770   0.000  0.00  0.00           F+0
HETATM   22  F   UNK     0      -4.001  -8.470   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -3.437  -6.366   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0      -1.897  -9.034   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       0.000  -1.540   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -1.540  -3.080   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0       1.540  -3.080   0.000  0.00  0.00           F+0
HETATM   28  N   UNK     0       8.002  -7.700   0.000  0.00  0.00           N+0
HETATM   29  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2    4   12                                                       
CONECT    3    5   12                                                       
CONECT    4    2   16                                                       
CONECT    5    3   16                                                       
CONECT    6    7   28                                                       
CONECT    7    6   29                                                       
CONECT    8   13   14                                                       
CONECT    9   13   15                                                       
CONECT   10   14   15                                                       
CONECT   11    1   13   30                                                  
CONECT   12    2    3   17                                                  
CONECT   13    8    9   11                                                  
CONECT   14    8   10   19                                                  
CONECT   15    9   10   20                                                  
CONECT   16    4    5   21                                                  
CONECT   17   12   18   28                                                  
CONECT   18   17   29   30                                                  
CONECT   19   14   22   23   24                                             
CONECT   20   15   25   26   27                                             
CONECT   21   16                                                            
CONECT   22   19                                                            
CONECT   23   19                                                            
CONECT   24   19                                                            
CONECT   25   20                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28    6   17                                                       
CONECT   29    7   18                                                       
CONECT   30   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0061012
HETATM    1  C1  UNL     1       1.076  -2.019   0.424  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.744  -0.691  -0.534  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.063   0.063   0.215  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.194  -0.364   0.788  1.00  0.00           C  
HETATM    5  O2  UNL     1      -1.377   0.179   2.043  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.981  -0.713   2.885  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.749  -1.757   2.127  1.00  0.00           C  
HETATM    8  N1  UNL     1      -3.368  -1.308   0.907  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.480  -0.463   0.071  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.245   0.690  -0.307  1.00  0.00           C  
HETATM   11  C8  UNL     1      -4.416   0.406  -1.036  1.00  0.00           C  
HETATM   12  C9  UNL     1      -5.268   1.379  -1.444  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.006   2.687  -1.148  1.00  0.00           C  
HETATM   14  F1  UNL     1      -5.834   3.687  -1.513  1.00  0.00           F  
HETATM   15  C11 UNL     1      -3.857   3.015  -0.430  1.00  0.00           C  
HETATM   16  C12 UNL     1      -2.999   2.006  -0.023  1.00  0.00           C  
HETATM   17  C13 UNL     1       2.105  -0.239  -0.712  1.00  0.00           C  
HETATM   18  C14 UNL     1       2.714   0.519   0.310  1.00  0.00           C  
HETATM   19  C15 UNL     1       4.039   0.837   0.265  1.00  0.00           C  
HETATM   20  C16 UNL     1       4.739   1.607   1.321  1.00  0.00           C  
HETATM   21  F2  UNL     1       5.570   2.501   0.691  1.00  0.00           F  
HETATM   22  F3  UNL     1       5.544   0.770   2.070  1.00  0.00           F  
HETATM   23  F4  UNL     1       3.865   2.299   2.116  1.00  0.00           F  
HETATM   24  C17 UNL     1       4.808   0.401  -0.822  1.00  0.00           C  
HETATM   25  C18 UNL     1       4.240  -0.323  -1.820  1.00  0.00           C  
HETATM   26  C19 UNL     1       5.058  -0.832  -2.962  1.00  0.00           C  
HETATM   27  F5  UNL     1       4.878  -2.220  -2.957  1.00  0.00           F  
HETATM   28  F6  UNL     1       4.568  -0.316  -4.115  1.00  0.00           F  
HETATM   29  F7  UNL     1       6.394  -0.546  -2.790  1.00  0.00           F  
HETATM   30  C20 UNL     1       2.898  -0.631  -1.749  1.00  0.00           C  
HETATM   31  H1  UNL     1       1.928  -2.425  -0.170  1.00  0.00           H  
HETATM   32  H2  UNL     1       1.385  -1.665   1.358  1.00  0.00           H  
HETATM   33  H3  UNL     1       0.263  -2.717   0.268  1.00  0.00           H  
HETATM   34  H4  UNL     1       0.282  -1.324  -1.263  1.00  0.00           H  
HETATM   35  H5  UNL     1      -1.007  -1.514   0.954  1.00  0.00           H  
HETATM   36  H6  UNL     1      -2.622  -0.233   3.657  1.00  0.00           H  
HETATM   37  H7  UNL     1      -1.159  -1.248   3.450  1.00  0.00           H  
HETATM   38  H8  UNL     1      -3.608  -2.054   2.821  1.00  0.00           H  
HETATM   39  H9  UNL     1      -2.177  -2.710   2.037  1.00  0.00           H  
HETATM   40  H10 UNL     1      -4.217  -0.747   1.194  1.00  0.00           H  
HETATM   41  H11 UNL     1      -2.317  -1.075  -0.873  1.00  0.00           H  
HETATM   42  H12 UNL     1      -4.651  -0.623  -1.288  1.00  0.00           H  
HETATM   43  H13 UNL     1      -6.189   1.155  -2.019  1.00  0.00           H  
HETATM   44  H14 UNL     1      -3.664   4.051  -0.213  1.00  0.00           H  
HETATM   45  H15 UNL     1      -2.097   2.222   0.546  1.00  0.00           H  
HETATM   46  H16 UNL     1       2.091   0.838   1.123  1.00  0.00           H  
HETATM   47  H17 UNL     1       5.870   0.659  -0.860  1.00  0.00           H  
HETATM   48  H18 UNL     1       2.490  -1.216  -2.591  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   17   34
CONECT    3    4
CONECT    4    5    9   35
CONECT    5    6
CONECT    6    7   36   37
CONECT    7    8   38   39
CONECT    8    9   40
CONECT    9   10   41
CONECT   10   11   11   16
CONECT   11   12   42
CONECT   12   13   13   43
CONECT   13   14   15
CONECT   15   16   16   44
CONECT   16   45
CONECT   17   18   18   30
CONECT   18   19   46
CONECT   19   20   24   24
CONECT   20   21   22   23
CONECT   24   25   47
CONECT   25   26   30   30
CONECT   26   27   28   29
CONECT   30   48
END

HMDB0061012
     RDKit          3D
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)m...
 48 50  0  0  0  0  0  0  0  0999 V2000
    1.0756   -2.0189    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -0.6909   -0.5340 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0628    0.0633    0.2146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1943   -0.3642    0.7880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3767    0.1793    2.0427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.7128    2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487   -1.7566    2.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679   -1.3076    0.9066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4801   -0.4629    0.0712 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2449    0.6903   -0.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4159    0.4059   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    1.3786   -1.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0056    2.6873   -1.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8344    3.6875   -1.5131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    3.0152   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    2.0061   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052   -0.2392   -0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    0.5185    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    0.8370    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390    1.6072    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    2.5010    0.6912 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    0.7704    2.0700 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    2.2985    2.1157 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8075    0.4011   -0.8221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.3233   -1.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0576   -0.8321   -2.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776   -2.2204   -2.9572 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.3158   -4.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3936   -0.5461   -2.7900 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -0.6307   -1.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -2.4251   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852   -1.6652    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -2.7170    0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -1.3241   -1.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0074   -1.5142    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6221   -0.2331    3.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.2485    3.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6081   -2.0539    2.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1773   -2.7097    2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171   -0.7466    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172   -1.0745   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514   -0.6229   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1888    1.1554   -2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    4.0514   -0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0968    2.2222    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0909    0.8377    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695    0.6586   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4901   -1.2160   -2.5908 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  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  2 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 19 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 25 30  2  0
  9  4  1  0
 16 10  1  0
 30 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  6
  4 35  1  1
  6 36  1  0
  6 37  1  0
  7 38  1  0
  7 39  1  0
  8 40  1  0
  9 41  1  6
 11 42  1  0
 12 43  1  0
 15 44  1  0
 16 45  1  0
 18 46  1  0
 24 47  1  0
 30 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₈F₇NO₂

Average Molecular Weight

437.3512

Monoisotopic Molecular Weight

437.12257626

IUPAC Name

(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

Traditional Name

(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine

CAS Registry Number

Not Available

SMILES

C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F

InChI Identifier

InChI=1S/C20H18F7NO2/c1-11(13-8-14(19(22,23)24)10-15(9-13)20(25,26)27)30-18-17(28-6-7-29-18)12-2-4-16(21)5-3-12/h2-5,8-11,17-18,28H,6-7H2,1H3/t11-,17+,18-/m1/s1

InChI Key

AFBDSAJOMZYQAI-CNOZUTPLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Trifluoromethylbenzene
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Acetal
Secondary aliphatic amine
Oxacycle
Azacycle
Secondary amine
Organohalogen compound
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Kidney (HMDB: HMDB0061012)
Liver (HMDB: HMDB0061012)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061012)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061012)

Cellular substructure

Cytoplasm (HMDB: HMDB0061012)
Membrane (HMDB: HMDB0061012)

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
Water Solubility	0.01 g/L	ALOGPS
logP	4.11	ALOGPS
logP	5.69	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	6.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	30.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	95.03 m³·mol⁻¹	ChemAxon
Polarizability	36.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	192.332	30932474
DeepCCS	[M-H]-	189.936	30932474
DeepCCS	[M-2H]-	222.82	30932474
DeepCCS	[M+Na]+	198.244	30932474
AllCCS	[M+H]+	196.7	32859911
AllCCS	[M+H-H2O]+	194.3	32859911
AllCCS	[M+NH4]+	199.0	32859911
AllCCS	[M+Na]+	199.7	32859911
AllCCS	[M-H]-	188.9	32859911
AllCCS	[M+Na-2H]-	188.2	32859911
AllCCS	[M+HCOO]-	187.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine	C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	2352.2	Standard polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine	C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	2226.7	Standard non polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine	C[C@@H](O[C@H]1OCCN[C@H]1C1=CC=C(F)C=C1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F	1974.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine,1TMS,isomer #1	C[C@@H](O[C@H]1OCCN([Si](C)(C)C)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2118.5	Semi standard non polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine,1TMS,isomer #1	C[C@@H](O[C@H]1OCCN([Si](C)(C)C)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2149.9	Standard non polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine,1TMS,isomer #1	C[C@@H](O[C@H]1OCCN([Si](C)(C)C)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2451.9	Standard polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine,1TBDMS,isomer #1	C[C@@H](O[C@H]1OCCN([Si](C)(C)C(C)(C)C)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2333.5	Semi standard non polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine,1TBDMS,isomer #1	C[C@@H](O[C@H]1OCCN([Si](C)(C)C(C)(C)C)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2341.3	Standard non polar	33892256
(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine,1TBDMS,isomer #1	C[C@@H](O[C@H]1OCCN([Si](C)(C)C(C)(C)C)[C@H]1C1=CC=C(F)C=C1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1	2549.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine GC-MS (Non-derivatized) - 70eV, Positive	splash10-059f-1950100000-a4578e059e574ebf21b7	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 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,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 10V, Positive-QTOF	splash10-000l-0670900000-9c2ef600668319cd3992	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 20V, Positive-QTOF	splash10-052f-0390000000-32981b33fe49861348cb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 40V, Positive-QTOF	splash10-0ab9-1910000000-9a34a8e08868dd8f53a5	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 10V, Negative-QTOF	splash10-000i-0081900000-8b5686ebd3dfd71a802a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 20V, Negative-QTOF	splash10-0a4r-0190100000-368ab5150bd94a99a23a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 40V, Negative-QTOF	splash10-05fs-7950000000-5d4ca89ade5db901e161	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 10V, Positive-QTOF	splash10-052u-0090200000-cd5eee304b1f57d3a414	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 20V, Positive-QTOF	splash10-001c-0980400000-cd996f23ef9d78547312	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 40V, Positive-QTOF	splash10-00dl-1960000000-0ab3248ceea60549ecca	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 10V, Negative-QTOF	splash10-000i-0000900000-c91b867656e5f5dd818d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 20V, Negative-QTOF	splash10-0571-4594600000-f8e9a8584187a62314e9	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine 40V, Negative-QTOF	splash10-06r2-9670000000-40ec25532e79e940ba6d	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Normal	Not Available	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

10113945

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

Not Available

Showing metabocard for (2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine (HMDB0061012)

MOL for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

3D MOL for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

3D SDF for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

3D-SDF for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

PDB for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

3D PDB for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

SMILES for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

INCHI for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

Structure for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

3D Structure for HMDB0061012 ((2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra