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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:04:35 UTC

Update Date

2021-09-26 23:15:25 UTC

HMDB ID

HMDB0258473

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide

Description

4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide, also known as TPOXX or tecovirimat, belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone. Based on a literature review very few articles have been published on 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-trifluoromethyl-n-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1h)-yl)-benzamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide 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


  Mrv1652309112122042D          

 27 31  0  0  0  0            999 V2000
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END

HMDB0258473
     RDKit          3D
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocyclop...
 42 46  0  0  0  0  0  0  0  0999 V2000
    1.3865    1.2813   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.0392   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.8945    0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.3956    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.4100   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.3252   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.8387   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7047   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    1.6208   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    1.3377    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.3498    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -0.9495    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -1.0342   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.6975   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.9433    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.2588    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2418    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.2155    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -1.4629    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.6420    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -0.5706    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -0.7375    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -2.0191   -0.1455 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -0.4069    1.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.0968   -0.7828 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.6951    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.8623    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.9290    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.6801   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.9316   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.4054   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.7429    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    0.1741    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.8619    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.0208   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -0.2137    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -1.4685   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    2.0433    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -2.3239   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -2.6605    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.5651    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.8586    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 16  4  1  0
 27 18  1  0
 15  7  1  0
 14  8  1  0
 14 12  1  0
  3 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 26 41  1  0
 27 42  1  0
M  END


  Mrv1652309112122042D          

 27 31  0  0  0  0            999 V2000
    4.7079    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0676   -0.3020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426    0.5230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258473

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)(F)C1=CC=C(C=C1)C(=O)NN1C(=O)C2C(C3C=CC2C2CC32)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)

> <INCHI_KEY>
CSKDFZIMJXRJGH-UHFFFAOYSA-N

> <FORMULA>
C19H15F3N2O3

> <MOLECULAR_WEIGHT>
376.335

> <EXACT_MASS>
376.10347684

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
33.9980090080637

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-4-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.0746202326666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.151934700883823

> <JCHEM_PKA_STRONGEST_BASIC>
-6.185050488298548

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
89.44590000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-4-(trifluoromethyl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258473
     RDKit          3D
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocyclop...
 42 46  0  0  0  0  0  0  0  0999 V2000
    1.3865    1.2813   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.0392   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.8945    0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.3956    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.4100   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.3252   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.8387   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7047   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    1.6208   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    1.3377    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.3498    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -0.9495    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -1.0342   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.6975   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.9433    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.2588    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2418    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.2155    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -1.4629    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.6420    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -0.5706    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -0.7375    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -2.0191   -0.1455 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -0.4069    1.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.0968   -0.7828 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.6951    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.8623    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.9290    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.6801   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.9316   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.4054   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.7429    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    0.1741    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.8619    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.0208   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -0.2137    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -1.4685   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    2.0433    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -2.3239   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -2.6605    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.5651    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.8586    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 16  4  1  0
 27 18  1  0
 15  7  1  0
 14  8  1  0
 14 12  1  0
  3 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 26 41  1  0
 27 42  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       8.788   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.864   0.257   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.864   1.283   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.417   0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.846   3.481   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       0.877   0.770   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.107  -0.564   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.877  -1.897   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.433  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.203  -1.897   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.743  -1.897   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.513  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.743   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.203   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.053  -0.564   0.000  0.00  0.00           C+0
HETATM   25  F   UNK     0      -7.593  -0.564   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0      -6.053   0.976   0.000  0.00  0.00           F+0
HETATM   27  F   UNK     0      -6.053  -2.104   0.000  0.00  0.00           F+0
CONECT    1    2    3                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    1    4                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

COMPND    HMDB0258473
HETATM    1  O1  UNL     1       1.387   1.281  -0.141  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.776   0.039  -0.004  1.00  0.00           C  
HETATM    3  N1  UNL     1       0.735  -0.894   0.098  1.00  0.00           N  
HETATM    4  N2  UNL     1      -0.588  -0.396   0.051  1.00  0.00           N  
HETATM    5  C2  UNL     1      -1.540  -0.410  -1.013  1.00  0.00           C  
HETATM    6  O2  UNL     1      -1.606  -1.325  -1.856  1.00  0.00           O  
HETATM    7  C3  UNL     1      -2.333   0.839  -0.833  1.00  0.00           C  
HETATM    8  C4  UNL     1      -3.761   0.705  -1.324  1.00  0.00           C  
HETATM    9  C5  UNL     1      -4.689   1.621  -0.536  1.00  0.00           C  
HETATM   10  C6  UNL     1      -4.696   1.338   0.763  1.00  0.00           C  
HETATM   11  C7  UNL     1      -3.669   0.350   1.180  1.00  0.00           C  
HETATM   12  C8  UNL     1      -3.973  -0.950   0.424  1.00  0.00           C  
HETATM   13  C9  UNL     1      -5.368  -1.034  -0.210  1.00  0.00           C  
HETATM   14  C10 UNL     1      -4.201  -0.698  -1.010  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.351   0.943   0.678  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.176   0.259   1.181  1.00  0.00           C  
HETATM   17  O3  UNL     1      -0.757   0.242   2.354  1.00  0.00           O  
HETATM   18  C13 UNL     1       3.197  -0.216   0.036  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.769  -1.463   0.015  1.00  0.00           C  
HETATM   20  C15 UNL     1       5.164  -1.642   0.052  1.00  0.00           C  
HETATM   21  C16 UNL     1       6.025  -0.571   0.108  1.00  0.00           C  
HETATM   22  C17 UNL     1       7.500  -0.738   0.138  1.00  0.00           C  
HETATM   23  F1  UNL     1       7.851  -2.019  -0.146  1.00  0.00           F  
HETATM   24  F2  UNL     1       7.985  -0.407   1.383  1.00  0.00           F  
HETATM   25  F3  UNL     1       8.129   0.097  -0.783  1.00  0.00           F  
HETATM   26  C18 UNL     1       5.455   0.695   0.129  1.00  0.00           C  
HETATM   27  C19 UNL     1       4.099   0.862   0.093  1.00  0.00           C  
HETATM   28  H1  UNL     1       0.827  -1.929   0.207  1.00  0.00           H  
HETATM   29  H2  UNL     1      -1.823   1.680  -1.325  1.00  0.00           H  
HETATM   30  H3  UNL     1      -3.878   0.932  -2.393  1.00  0.00           H  
HETATM   31  H4  UNL     1      -5.261   2.405  -0.997  1.00  0.00           H  
HETATM   32  H5  UNL     1      -5.356   1.743   1.506  1.00  0.00           H  
HETATM   33  H6  UNL     1      -3.637   0.174   2.264  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.447  -1.862   0.695  1.00  0.00           H  
HETATM   35  H8  UNL     1      -5.840  -2.021  -0.306  1.00  0.00           H  
HETATM   36  H9  UNL     1      -6.068  -0.214   0.100  1.00  0.00           H  
HETATM   37  H10 UNL     1      -3.919  -1.468  -1.783  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.394   2.043   0.914  1.00  0.00           H  
HETATM   39  H12 UNL     1       3.113  -2.324  -0.026  1.00  0.00           H  
HETATM   40  H13 UNL     1       5.563  -2.660   0.040  1.00  0.00           H  
HETATM   41  H14 UNL     1       6.103   1.565   0.168  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.651   1.859   0.108  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   18
CONECT    3    4   28
CONECT    4    5   16
CONECT    5    6    6    7
CONECT    7    8   15   29
CONECT    8    9   14   30
CONECT    9   10   10   31
CONECT   10   11   32
CONECT   11   12   15   33
CONECT   12   13   14   34
CONECT   13   14   35   36
CONECT   14   37
CONECT   15   16   38
CONECT   16   17   17
CONECT   18   19   19   27
CONECT   19   20   39
CONECT   20   21   21   40
CONECT   21   22   26
CONECT   22   23   24   25
CONECT   26   27   27   41
CONECT   27   42
END

HMDB0258473
     RDKit          3D
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocyclop...
 42 46  0  0  0  0  0  0  0  0999 V2000
    1.3865    1.2813   -0.1407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    0.0392   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -0.8945    0.0977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.3956    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5403   -0.4100   -1.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -1.3252   -1.8556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.8387   -0.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7615    0.7047   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6887    1.6208   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    1.3377    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686    0.3498    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726   -0.9495    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3684   -1.0342   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2005   -0.6975   -1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    0.9433    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    0.2588    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2418    2.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973   -0.2155    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -1.4629    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1639   -1.6420    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -0.5706    0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5003   -0.7375    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8508   -2.0191   -0.1455 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -0.4069    1.3829 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.0968   -0.7828 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555    0.6951    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0993    0.8623    0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8267   -1.9290    0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8231    1.6801   -1.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776    0.9316   -2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606    2.4054   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3556    1.7429    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    0.1741    2.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -1.8619    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8403   -2.0208   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0678   -0.2137    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186   -1.4685   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3944    2.0433    0.9135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1131   -2.3239   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632   -2.6605    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1030    1.5651    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.8586    0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 11 15  1  0
 15 16  1  0
 16 17  2  0
  2 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
 21 26  1  0
 26 27  2  0
 16  4  1  0
 27 18  1  0
 15  7  1  0
 14  8  1  0
 14 12  1  0
  3 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 14 37  1  0
 15 38  1  0
 19 39  1  0
 20 40  1  0
 26 41  1  0
 27 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
TPOXX	HMDB
Tecovirimat	HMDB

Chemical Formula

C₁₉H₁₅F₃N₂O₃

Average Molecular Weight

376.335

Monoisotopic Molecular Weight

376.10347684

IUPAC Name

N-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-4-(trifluoromethyl)benzamide

Traditional Name

N-{3,5-dioxo-4-azatetracyclo[5.3.2.0^{2,6}.0^{8,10}]dodec-11-en-4-yl}-4-(trifluoromethyl)benzamide

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC=C(C=C1)C(=O)NN1C(=O)C2C(C3C=CC2C2CC32)C1=O

InChI Identifier

InChI=1S/C19H15F3N2O3/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27/h1-6,10-15H,7H2,(H,23,25)

InChI Key

CSKDFZIMJXRJGH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindolones. These are aromatic polycyclic compounds that an isoindole bearing a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindolines

Direct Parent

Isoindolones

Alternative Parents

Substituents

Trifluoromethylbenzene
Isoindolone
Benzoic acid or derivatives
Benzoyl
Monocyclic benzene moiety
Benzenoid
2-pyrrolidone
Pyrrolidone
Pyrrolidine
Dicarboximide
Carboxylic acid hydrazide
Lactam
Carboxylic acid derivative
Azacycle
Alkyl fluoride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.03	ALOGPS
logP	2.07	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.15	ChemAxon
pKa (Strongest Basic)	-6.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	66.48 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.45 m³·mol⁻¹	ChemAxon
Polarizability	34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	212.11	30932474
DeepCCS	[M+Na]+	187.338	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	5.41 minutes	32390414
Predicted by Siyang on May 30, 2022	15.5004 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.49 minutes	32390414

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(F)(F)F)C=C1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	2796.2	Semi standard non polar	33892256
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(F)(F)F)C=C1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	2730.4	Standard non polar	33892256
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=C(C(F)(F)F)C=C1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	3289.7	Standard polar	33892256
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(F)(F)F)C=C1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	3017.7	Semi standard non polar	33892256
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(F)(F)F)C=C1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	2924.7	Standard non polar	33892256
4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=C(C(F)(F)F)C=C1)N1C(=O)C2C3C=CC(C4CC34)C2C1=O	3326.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-00xr-1902000000-2e7b2c835f290fed0d21	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24702287

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25101755

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 4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide (HMDB0258473)

MOL for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

3D MOL for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

3D SDF for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

3D-SDF for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

PDB for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

3D PDB for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

SMILES for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

INCHI for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

Structure for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

3D Structure for HMDB0258473 (4-Trifluoromethyl-N-(3,3a,4,4a,5,5a,6,6a-octahydro-1,3-dioxo-4,6-ethenocycloprop(f)isoindol-2(1H)-yl)-benzamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra