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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 11:09:23 UTC

Update Date

2021-09-26 23:05:57 UTC

HMDB ID

HMDB0252991

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid

Description

GW-3965 belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. GW-3965 is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(3-(n-(2-chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 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


  Mrv0541 05031423182D          

 41 44  0  0  0  0            999 V2000
    1.3456   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4075   -0.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0264   -2.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5607   -5.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796   -3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8779   -3.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -1.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6639   -1.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0566   -5.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -3.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -6.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9845   -2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6994   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  2  0  0  0  0
 28 20  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 17  2  0  0  0  0
 31 21  1  0  0  0  0
 32 27  2  0  0  0  0
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 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 33  1  0  0  0  0
 38 18  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 31  2  0  0  0  0
 40 31  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
M  END

HMDB0252991
     RDKit          3D
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)ph...
 72 75  0  0  0  0  0  0  0  0999 V2000
    7.9266    2.6996   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    1.8456   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    2.2560   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    0.4640   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236    0.2579    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -0.1663    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.3482    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796   -0.1159    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.3086    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.5577    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.3674    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3997    3.2753   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.2471   -2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.4195   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1665    1.1760    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4677    0.4879   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4531   -0.3404    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -0.6791    3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.2580    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6758    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6573    4.2598   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0779    2.0922   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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  4  5  1  0
  5  6  2  0
  6  7  1  0
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  9 41  2  0
 41  5  1  0
 25 16  1  0
 34 29  1  0
 40 35  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
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 34 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
M  END


  Mrv0541 05031423182D          

 41 44  0  0  0  0            999 V2000
    1.3456   -0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0887   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1078   -6.1805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   -8.2497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -7.1731    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -7.8002    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0484   -3.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9845   -2.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062   -3.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16  7  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19  9  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 24 21  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 26 13  2  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  0  0  0  0
 28 16  2  0  0  0  0
 28 20  1  0  0  0  0
 29 23  1  0  0  0  0
 29 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 17  2  0  0  0  0
 31 21  1  0  0  0  0
 32 27  2  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 35 33  1  0  0  0  0
 36 33  1  0  0  0  0
 37 33  1  0  0  0  0
 38 18  1  0  0  0  0
 38 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 31  2  0  0  0  0
 40 31  1  0  0  0  0
 41 19  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252991

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CC1=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=C(Cl)C(=CC=C2)C(F)(F)F)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)

> <INCHI_KEY>
NAXSRXHZFIBFMI-UHFFFAOYSA-N

> <FORMULA>
C33H31ClF3NO3

> <MOLECULAR_WEIGHT>
582.052

> <EXACT_MASS>
581.194456185

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
58.85113550559911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]phenyl}acetic acid

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
5.519908150740603

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8771804630209963

> <JCHEM_PKA_STRONGEST_BASIC>
8.626878373518512

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
156.0386

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
C33H31ClF3NO3

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252991
     RDKit          3D
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)ph...
 72 75  0  0  0  0  0  0  0  0999 V2000
    7.9266    2.6996   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    1.8456   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    2.2560   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    0.4640   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236    0.2579    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -0.1663    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.3482    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796   -0.1159    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.3086    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.5577    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.3674    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.6901    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.2416    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.0746    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.9354   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.3485   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.9595    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -4.3094    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -5.0675   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -4.4755   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -5.3116   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -5.2568   -3.7635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -6.6009   -2.3900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -4.7679   -3.2811 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -3.1345   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.4214   -3.3710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.4898    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.6885    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.5917   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.6197   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.4592   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    3.2753   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.2471   -2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.4195   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    1.1961    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    2.1469    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    2.6040    3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    2.1314    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665    1.1760    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    0.7213    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    0.4879   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533    2.8755   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -0.2938   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.2591   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -0.3404    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -0.6791    3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.2580    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6758    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    1.0608    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.4996    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.7478    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.0687   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -1.2713    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.5904   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.9278   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -2.4088    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -4.7492    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -6.1311   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.1211    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.4601    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -0.2945    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    2.7641   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    4.2598   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    3.9408   -3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    2.0922   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    0.5955   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    2.5598    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    3.3436    4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    2.4745    4.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.7824    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -0.0310    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.8221   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
  9 41  2  0
 41  5  1  0
 25 16  1  0
 34 29  1  0
 40 35  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
M  END

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM   35  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   36  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   37  F   UNK     0       0.000   0.000   0.000  0.00  0.00           F+0
HETATM   38  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1   11                                                       
CONECT    4    1   12                                                       
CONECT    5    2   13                                                       
CONECT    6    2   14                                                       
CONECT    7   10   16                                                       
CONECT    8   15   17                                                       
CONECT    9   18   19                                                       
CONECT   10    7   24                                                       
CONECT   11    3   25                                                       
CONECT   12    4   25                                                       
CONECT   13    5   26                                                       
CONECT   14    6   26                                                       
CONECT   15    8   27                                                       
CONECT   16    7   28                                                       
CONECT   17    8   30                                                       
CONECT   18    9   38                                                       
CONECT   19    9   41                                                       
CONECT   20   24   28                                                       
CONECT   21   24   31                                                       
CONECT   22   27   38                                                       
CONECT   23   29   38                                                       
CONECT   24   10   20   21                                                  
CONECT   25   11   12   29                                                  
CONECT   26   13   14   29                                                  
CONECT   27   15   22   32                                                  
CONECT   28   16   20   41                                                  
CONECT   29   23   25   26                                                  
CONECT   30   17   32   33                                                  
CONECT   31   21   39   40                                                  
CONECT   32   27   30   34                                                  
CONECT   33   30   35   36   37                                             
CONECT   34   32                                                            
CONECT   35   33                                                            
CONECT   36   33                                                            
CONECT   37   33                                                            
CONECT   38   18   22   23                                                  
CONECT   39   31                                                            
CONECT   40   31                                                            
CONECT   41   19   28                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

COMPND    HMDB0252991
HETATM    1  O1  UNL     1       7.927   2.700  -0.275  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.235   1.846  -1.160  1.00  0.00           C  
HETATM    3  O2  UNL     1       9.077   2.256  -2.161  1.00  0.00           O  
HETATM    4  C2  UNL     1       7.721   0.464  -1.133  1.00  0.00           C  
HETATM    5  C3  UNL     1       6.824   0.258   0.051  1.00  0.00           C  
HETATM    6  C4  UNL     1       7.388  -0.166   1.238  1.00  0.00           C  
HETATM    7  C5  UNL     1       6.545  -0.348   2.313  1.00  0.00           C  
HETATM    8  C6  UNL     1       5.180  -0.116   2.213  1.00  0.00           C  
HETATM    9  C7  UNL     1       4.607   0.309   1.029  1.00  0.00           C  
HETATM   10  O3  UNL     1       3.253   0.558   0.864  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.402   0.367   1.977  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.948   0.690   1.598  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.548  -0.242   0.479  1.00  0.00           C  
HETATM   14  N1  UNL     1      -0.764  -0.075   0.008  1.00  0.00           N  
HETATM   15  C11 UNL     1      -1.225  -0.935  -0.983  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.438  -2.349  -0.682  1.00  0.00           C  
HETATM   17  C13 UNL     1      -1.294  -2.959   0.525  1.00  0.00           C  
HETATM   18  C14 UNL     1      -1.558  -4.309   0.650  1.00  0.00           C  
HETATM   19  C15 UNL     1      -1.970  -5.067  -0.426  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.125  -4.475  -1.663  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.568  -5.312  -2.799  1.00  0.00           C  
HETATM   22  F1  UNL     1      -1.582  -5.257  -3.763  1.00  0.00           F  
HETATM   23  F2  UNL     1      -2.773  -6.601  -2.390  1.00  0.00           F  
HETATM   24  F3  UNL     1      -3.755  -4.768  -3.281  1.00  0.00           F  
HETATM   25  C18 UNL     1      -1.858  -3.134  -1.768  1.00  0.00           C  
HETATM   26 CL1  UNL     1      -2.071  -2.421  -3.371  1.00  0.00          CL  
HETATM   27  C19 UNL     1      -1.708   0.490   0.905  1.00  0.00           C  
HETATM   28  C20 UNL     1      -3.086   0.689   0.375  1.00  0.00           C  
HETATM   29  C21 UNL     1      -3.173   1.592  -0.801  1.00  0.00           C  
HETATM   30  C22 UNL     1      -2.290   2.620  -1.014  1.00  0.00           C  
HETATM   31  C23 UNL     1      -2.393   3.459  -2.123  1.00  0.00           C  
HETATM   32  C24 UNL     1      -3.400   3.275  -3.046  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.287   2.247  -2.837  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.184   1.420  -1.743  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.997   1.196   1.432  1.00  0.00           C  
HETATM   36  C28 UNL     1      -3.622   2.147   2.357  1.00  0.00           C  
HETATM   37  C29 UNL     1      -4.483   2.604   3.331  1.00  0.00           C  
HETATM   38  C30 UNL     1      -5.765   2.131   3.429  1.00  0.00           C  
HETATM   39  C31 UNL     1      -6.166   1.176   2.512  1.00  0.00           C  
HETATM   40  C32 UNL     1      -5.295   0.721   1.535  1.00  0.00           C  
HETATM   41  C33 UNL     1       5.468   0.488  -0.046  1.00  0.00           C  
HETATM   42  H1  UNL     1       9.853   2.875  -2.004  1.00  0.00           H  
HETATM   43  H2  UNL     1       8.524  -0.294  -1.095  1.00  0.00           H  
HETATM   44  H3  UNL     1       7.082   0.259  -2.025  1.00  0.00           H  
HETATM   45  H4  UNL     1       8.453  -0.340   1.290  1.00  0.00           H  
HETATM   46  H5  UNL     1       6.983  -0.679   3.240  1.00  0.00           H  
HETATM   47  H6  UNL     1       4.517  -0.258   3.055  1.00  0.00           H  
HETATM   48  H7  UNL     1       2.514  -0.676   2.306  1.00  0.00           H  
HETATM   49  H8  UNL     1       2.731   1.061   2.769  1.00  0.00           H  
HETATM   50  H9  UNL     1       0.362   0.500   2.528  1.00  0.00           H  
HETATM   51  H10 UNL     1       0.921   1.748   1.278  1.00  0.00           H  
HETATM   52  H11 UNL     1       1.235   0.069  -0.383  1.00  0.00           H  
HETATM   53  H12 UNL     1       0.866  -1.271   0.685  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.140  -0.590  -1.530  1.00  0.00           H  
HETATM   55  H14 UNL     1      -0.446  -0.928  -1.812  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.994  -2.409   1.384  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.427  -4.749   1.635  1.00  0.00           H  
HETATM   58  H17 UNL     1      -2.171  -6.131  -0.299  1.00  0.00           H  
HETATM   59  H18 UNL     1      -1.821  -0.121   1.845  1.00  0.00           H  
HETATM   60  H19 UNL     1      -1.311   1.460   1.241  1.00  0.00           H  
HETATM   61  H20 UNL     1      -3.478  -0.295   0.004  1.00  0.00           H  
HETATM   62  H21 UNL     1      -1.505   2.764  -0.295  1.00  0.00           H  
HETATM   63  H22 UNL     1      -1.657   4.260  -2.234  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.476   3.941  -3.919  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.078   2.092  -3.551  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.888   0.596  -1.568  1.00  0.00           H  
HETATM   67  H26 UNL     1      -2.604   2.560   2.321  1.00  0.00           H  
HETATM   68  H27 UNL     1      -4.146   3.344   4.028  1.00  0.00           H  
HETATM   69  H28 UNL     1      -6.469   2.475   4.189  1.00  0.00           H  
HETATM   70  H29 UNL     1      -7.171   0.782   2.560  1.00  0.00           H  
HETATM   71  H30 UNL     1      -5.584  -0.031   0.798  1.00  0.00           H  
HETATM   72  H31 UNL     1       5.037   0.822  -0.989  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   42
CONECT    4    5   43   44
CONECT    5    6    6   41
CONECT    6    7   45
CONECT    7    8    8   46
CONECT    8    9   47
CONECT    9   10   41   41
CONECT   10   11
CONECT   11   12   48   49
CONECT   12   13   50   51
CONECT   13   14   52   53
CONECT   14   15   27
CONECT   15   16   54   55
CONECT   16   17   17   25
CONECT   17   18   56
CONECT   18   19   19   57
CONECT   19   20   58
CONECT   20   21   25   25
CONECT   21   22   23   24
CONECT   25   26
CONECT   27   28   59   60
CONECT   28   29   35   61
CONECT   29   30   30   34
CONECT   30   31   62
CONECT   31   32   32   63
CONECT   32   33   64
CONECT   33   34   34   65
CONECT   34   66
CONECT   35   36   36   40
CONECT   36   37   67
CONECT   37   38   38   68
CONECT   38   39   69
CONECT   39   40   40   70
CONECT   40   71
CONECT   41   72
END

HMDB0252991
     RDKit          3D
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)ph...
 72 75  0  0  0  0  0  0  0  0999 V2000
    7.9266    2.6996   -0.2746 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2355    1.8456   -1.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    2.2560   -2.1606 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7209    0.4640   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236    0.2579    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3878   -0.1663    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5449   -0.3482    2.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1796   -0.1159    2.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6071    0.3086    1.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    0.5577    0.8645 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.3674    1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.6901    1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476   -0.2416    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.0746    0.0079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -0.9354   -0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4378   -2.3485   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -2.9595    0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5582   -4.3094    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9696   -5.0675   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1252   -4.4755   -1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -5.3116   -2.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -5.2568   -3.7635 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729   -6.6009   -2.3900 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7554   -4.7679   -3.2811 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -3.1345   -1.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0711   -2.4214   -3.3710 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7083    0.4898    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858    0.6885    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1730    1.5917   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    2.6197   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3932    3.4592   -2.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997    3.2753   -3.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869    2.2471   -2.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1840    1.4195   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9974    1.1961    1.4322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    2.1469    2.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4832    2.6040    3.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7655    2.1314    3.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1665    1.1760    2.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2948    0.7213    1.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4677    0.4879   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533    2.8755   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5238   -0.2938   -1.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    0.2591   -2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4531   -0.3404    1.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9832   -0.6791    3.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5174   -0.2580    3.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137   -0.6758    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7306    1.0608    2.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3616    0.4996    2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.7478    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2349    0.0687   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8661   -1.2713    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404   -0.5904   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -0.9278   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945   -2.4088    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -4.7492    1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -6.1311   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8211   -0.1211    1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115    1.4601    1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777   -0.2945    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    2.7641   -0.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    4.2598   -2.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    3.9408   -3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779    2.0922   -3.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8883    0.5955   -1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    2.5598    2.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    3.3436    4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689    2.4745    4.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1712    0.7824    2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5838   -0.0310    0.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369    0.8221   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  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  1  0
 21 22  1  0
 21 23  1  0
 21 24  1  0
 20 25  2  0
 25 26  1  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 28 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
  9 41  2  0
 41  5  1  0
 25 16  1  0
 34 29  1  0
 40 35  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  6 45  1  0
  7 46  1  0
  8 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 15 54  1  0
 15 55  1  0
 17 56  1  0
 18 57  1  0
 19 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 34 66  1  0
 36 67  1  0
 37 68  1  0
 38 69  1  0
 39 70  1  0
 40 71  1  0
 41 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]phenyl}acetate	Generator

Chemical Formula

C₃₃H₃₁ClF₃NO₃

Average Molecular Weight

582.052

Monoisotopic Molecular Weight

581.194456185

IUPAC Name

2-{3-[3-({[2-chloro-3-(trifluoromethyl)phenyl]methyl}(2,2-diphenylethyl)amino)propoxy]phenyl}acetic acid

Traditional Name

C33H31ClF3NO3

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=C(Cl)C(=CC=C2)C(F)(F)F)=CC=C1

InChI Identifier

InChI=1S/C33H31ClF3NO3/c34-32-27(15-8-17-30(32)33(35,36)37)22-38(18-9-19-41-28-16-7-10-24(20-28)21-31(39)40)23-29(25-11-3-1-4-12-25)26-13-5-2-6-14-26/h1-8,10-17,20,29H,9,18-19,21-23H2,(H,39,40)

InChI Key

NAXSRXHZFIBFMI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Trifluoromethylbenzene
Phenoxy compound
Benzylamine
Phenol ether
Phenylmethylamine
Alkyl aryl ether
Chlorobenzene
Aralkylamine
Halobenzene
Aryl chloride
Aryl halide
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Amine
Alkyl halide
Hydrocarbon derivative
Alkyl fluoride
Organohalogen compound
Organochloride
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

diarylmethane (CHEBI:79995 )

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	7.41	ALOGPS
logP	5.52	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	3.88	ChemAxon
pKa (Strongest Basic)	8.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	156.04 m³·mol⁻¹	ChemAxon
Polarizability	58.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	221.219	30932474
DeepCCS	[M-H]-	218.823	30932474
DeepCCS	[M-2H]-	251.709	30932474
DeepCCS	[M+Na]+	227.132	30932474
AllCCS	[M+H]+	233.7	32859911
AllCCS	[M+H-H2O]+	232.4	32859911
AllCCS	[M+NH4]+	235.0	32859911
AllCCS	[M+Na]+	235.3	32859911
AllCCS	[M-H]-	204.4	32859911
AllCCS	[M+Na-2H]-	204.7	32859911
AllCCS	[M+HCOO]-	205.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid	OC(=O)CC1=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=C(Cl)C(=CC=C2)C(F)(F)F)=CC=C1	4890.9	Standard polar	33892256
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid	OC(=O)CC1=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=C(Cl)C(=CC=C2)C(F)(F)F)=CC=C1	3733.1	Standard non polar	33892256
3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid	OC(=O)CC1=CC(OCCCN(CC(C2=CC=CC=C2)C2=CC=CC=C2)CC2=C(Cl)C(=CC=C2)C(F)(F)F)=CC=C1	3935.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 10V, Positive-QTOF	splash10-001i-0300190000-12c60a6821b6fe5e73c3	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 20V, Positive-QTOF	splash10-001i-0900330000-e453c7c54927822cc178	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 40V, Positive-QTOF	splash10-001i-0900000000-5623b3bca51c8c32fe2d	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 10V, Negative-QTOF	splash10-001i-0300090000-59f358dfddb89a043bf0	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 20V, Negative-QTOF	splash10-0uei-1903140000-4cec3f427e5da7e2b86e	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 40V, Negative-QTOF	splash10-0zgi-0900000000-ffa483a32eb393169f3c	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 10V, Positive-QTOF	splash10-001i-0600090000-73b354c1ad279a5a6f9c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 20V, Positive-QTOF	splash10-001i-0900020000-80e2f0cb116b033b7570	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 40V, Positive-QTOF	splash10-0159-1900000000-edef5bad976a2a14828c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 10V, Negative-QTOF	splash10-001r-0200090000-55db196085714df25d0c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 20V, Negative-QTOF	splash10-053r-1901020000-8581acba3e886b6e7639	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid 40V, Negative-QTOF	splash10-0pc0-3912000000-77435ad422ec5adc7117	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

DB03791

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15631

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

447905

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 3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid (HMDB0252991)

MOL for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

3D MOL for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

3D SDF for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

3D-SDF for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

PDB for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

3D PDB for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

SMILES for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

INCHI for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

Structure for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

3D Structure for HMDB0252991 (3-(3-(N-(2-Chloro-3-trifluoromethylbenzyl)(2,2-diphenylethyl)amino)propoxy)phenylacetic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra