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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 22:17:28 UTC

Update Date

2021-09-26 23:17:12 UTC

HMDB ID

HMDB0259582

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-

Description

JNJ-37822681 belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on JNJ-37822681. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-pyridazinamine, n-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 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


  Mrv1652310211601002D          

 26 28  0  0  0  0            999 V2000
    4.2868   -4.1250    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END

HMDB0259582
     RDKit          3D
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluo...
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.3110    1.3758    1.4092 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.2077    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4791   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.3086   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.8840    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.7613   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.5203   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.2838   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.5564   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -1.9526    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -1.6115    0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.7033    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.5216    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.3527    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    1.0844   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    1.9951   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.2809   -0.5335 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937    1.7384   -2.0567 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    1.7810    0.0937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8708   -1.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    0.0223   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5327    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.5471    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.6196    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.7787    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.5227    3.1350 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.8014   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.5491   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.1811    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    1.4655   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    0.1348   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.4941   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4367   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.3919   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.1357    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -2.1054    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -1.0827    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    0.5021    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -0.5904    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -2.3461    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -2.5491   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.5995    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.2752    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 23  7  1  0
 21 12  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END


  Mrv1652310211601002D          

 26 28  0  0  0  0            999 V2000
    4.2868   -4.1250    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
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259582

> <DATABASE_NAME>
hmdb

> <SMILES>
FC1=C(F)C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)

> <INCHI_KEY>
UVUYWJWYRLJHEN-UHFFFAOYSA-N

> <FORMULA>
C17H17F5N4

> <MOLECULAR_WEIGHT>
372.343

> <EXACT_MASS>
372.137337378

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.3891439407936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.1434210189999994

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.735671834628462

> <JCHEM_PKA_STRONGEST_BASIC>
7.108535970828552

> <JCHEM_POLAR_SURFACE_AREA>
41.05

> <JCHEM_REFRACTIVITY>
90.36990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259582
     RDKit          3D
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluo...
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.3110    1.3758    1.4092 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.2077    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4791   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.3086   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.8840    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.7613   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.5203   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.2838   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.5564   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -1.9526    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -1.6115    0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.7033    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.5216    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.3527    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    1.0844   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    1.9951   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.2809   -0.5335 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937    1.7384   -2.0567 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    1.7810    0.0937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8708   -1.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    0.0223   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5327    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.5471    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.6196    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.7787    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.5227    3.1350 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.8014   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.5491   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.1811    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    1.4655   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    0.1348   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.4941   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4367   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.3919   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.1357    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -2.1054    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -1.0827    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    0.5021    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -0.5904    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -2.3461    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -2.5491   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.5995    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.2752    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 23  7  1  0
 21 12  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 21-OCT-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-OCT-16         0                                  
HETATM    1  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.334  -0.770   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   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   20  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       1.334   5.390   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      -0.206   3.850   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       2.874   3.850   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       4.001 -10.010   0.000  0.00  0.00           F+0
HETATM   26  F   UNK     0       6.668 -11.550   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   18   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25    4                                                            
CONECT   26    3                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0259582
HETATM    1  F1  UNL     1       7.311   1.376   1.409  1.00  0.00           F  
HETATM    2  C1  UNL     1       6.013   1.208   0.999  1.00  0.00           C  
HETATM    3  C2  UNL     1       5.712   1.479  -0.325  1.00  0.00           C  
HETATM    4  C3  UNL     1       4.392   1.309  -0.745  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.401   0.884   0.107  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.038   0.761  -0.399  1.00  0.00           C  
HETATM    7  N1  UNL     1       1.588  -0.520  -0.864  1.00  0.00           N  
HETATM    8  C6  UNL     1       0.188  -0.284  -1.284  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.619  -1.556  -1.207  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.797  -1.953   0.215  1.00  0.00           C  
HETATM   11  N2  UNL     1      -2.017  -1.611   0.826  1.00  0.00           N  
HETATM   12  C9  UNL     1      -3.022  -0.703   0.416  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.174  -0.522   1.209  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.175   0.353   0.837  1.00  0.00           C  
HETATM   15  C12 UNL     1      -5.069   1.084  -0.345  1.00  0.00           C  
HETATM   16  C13 UNL     1      -6.167   1.995  -0.750  1.00  0.00           C  
HETATM   17  F2  UNL     1      -5.756   3.281  -0.534  1.00  0.00           F  
HETATM   18  F3  UNL     1      -6.494   1.738  -2.057  1.00  0.00           F  
HETATM   19  F4  UNL     1      -7.262   1.781   0.094  1.00  0.00           F  
HETATM   20  N3  UNL     1      -3.969   0.871  -1.051  1.00  0.00           N  
HETATM   21  N4  UNL     1      -3.001   0.022  -0.684  1.00  0.00           N  
HETATM   22  C14 UNL     1       0.413  -1.533   1.032  1.00  0.00           C  
HETATM   23  C15 UNL     1       1.642  -1.547   0.118  1.00  0.00           C  
HETATM   24  C16 UNL     1       3.734   0.620   1.417  1.00  0.00           C  
HETATM   25  C17 UNL     1       5.022   0.779   1.849  1.00  0.00           C  
HETATM   26  F5  UNL     1       5.363   0.523   3.135  1.00  0.00           F  
HETATM   27  H1  UNL     1       6.481   1.801  -1.017  1.00  0.00           H  
HETATM   28  H2  UNL     1       4.203   1.549  -1.793  1.00  0.00           H  
HETATM   29  H3  UNL     1       1.336   1.181   0.384  1.00  0.00           H  
HETATM   30  H4  UNL     1       1.849   1.466  -1.279  1.00  0.00           H  
HETATM   31  H5  UNL     1       0.238   0.135  -2.318  1.00  0.00           H  
HETATM   32  H6  UNL     1      -0.258   0.494  -0.608  1.00  0.00           H  
HETATM   33  H7  UNL     1      -1.580  -1.437  -1.779  1.00  0.00           H  
HETATM   34  H8  UNL     1      -0.086  -2.392  -1.756  1.00  0.00           H  
HETATM   35  H9  UNL     1      -0.819  -3.136   0.242  1.00  0.00           H  
HETATM   36  H10 UNL     1      -2.251  -2.105   1.800  1.00  0.00           H  
HETATM   37  H11 UNL     1      -4.239  -1.083   2.117  1.00  0.00           H  
HETATM   38  H12 UNL     1      -6.067   0.502   1.432  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.250  -0.590   1.550  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.609  -2.346   1.766  1.00  0.00           H  
HETATM   41  H15 UNL     1       1.594  -2.549  -0.393  1.00  0.00           H  
HETATM   42  H16 UNL     1       2.507  -1.599   0.778  1.00  0.00           H  
HETATM   43  H17 UNL     1       2.939   0.275   2.125  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   25
CONECT    3    4   27
CONECT    4    5    5   28
CONECT    5    6   24
CONECT    6    7   29   30
CONECT    7    8   23
CONECT    8    9   31   32
CONECT    9   10   33   34
CONECT   10   11   22   35
CONECT   11   12   36
CONECT   12   13   13   21
CONECT   13   14   37
CONECT   14   15   15   38
CONECT   15   16   20
CONECT   16   17   18   19
CONECT   20   21   21
CONECT   22   23   39   40
CONECT   23   41   42
CONECT   24   25   25   43
CONECT   25   26
END

HMDB0259582
     RDKit          3D
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluo...
 43 45  0  0  0  0  0  0  0  0999 V2000
    7.3110    1.3758    1.4092 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0127    1.2077    0.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7124    1.4791   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3921    1.3086   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    0.8840    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    0.7613   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878   -0.5203   -0.8639 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1883   -0.2838   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6185   -1.5564   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7968   -1.9526    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169   -1.6115    0.8265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -0.7033    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1741   -0.5216    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1753    0.3527    0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    1.0844   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1674    1.9951   -0.7498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7560    3.2809   -0.5335 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4937    1.7384   -2.0567 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2623    1.7810    0.0937 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9686    0.8708   -1.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0014    0.0223   -0.6840 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133   -1.5327    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6419   -1.5471    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7342    0.6196    1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217    0.7787    1.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3631    0.5227    3.1350 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4812    1.8014   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026    1.5491   -1.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362    1.1811    0.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    1.4655   -1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2379    0.1348   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2582    0.4941   -0.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804   -1.4367   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0857   -2.3919   -1.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -3.1357    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -2.1054    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392   -1.0827    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671    0.5021    1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -0.5904    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6094   -2.3461    1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935   -2.5491   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -1.5995    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9391    0.2752    2.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 15 20  1  0
 20 21  2  0
 10 22  1  0
 22 23  1  0
  5 24  1  0
 24 25  2  0
 25 26  1  0
 25  2  1  0
 23  7  1  0
 21 12  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  9 33  1  0
  9 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 14 38  1  0
 22 39  1  0
 22 40  1  0
 23 41  1  0
 23 42  1  0
 24 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(1-(3,4-Difluorobenzyl)piperidin-4-yl)-6-(trifluoromethyl)pyridazin-3-amine	MeSH

Chemical Formula

C₁₇H₁₇F₅N₄

Average Molecular Weight

372.343

Monoisotopic Molecular Weight

372.137337378

IUPAC Name

N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine

Traditional Name

N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-6-(trifluoromethyl)pyridazin-3-amine

CAS Registry Number

Not Available

SMILES

FC1=C(F)C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C(F)(F)F)C=C1

InChI Identifier

InChI=1S/C17H17F5N4/c18-13-2-1-11(9-14(13)19)10-26-7-5-12(6-8-26)23-16-4-3-15(24-25-16)17(20,21)22/h1-4,9,12H,5-8,10H2,(H,23,25)

InChI Key

UVUYWJWYRLJHEN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Benzylamine
Phenylmethylamine
Aminopyridazine
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Imidolactam
Benzenoid
Pyridazine
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Alkyl halide
Organofluoride
Organonitrogen compound
Alkyl fluoride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.24	ALOGPS
logP	3.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	17.74	ChemAxon
pKa (Strongest Basic)	7.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.37 m³·mol⁻¹	ChemAxon
Polarizability	33.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	189.118	30932474
DeepCCS	[M-H]-	186.645	30932474
DeepCCS	[M-2H]-	221.107	30932474
DeepCCS	[M+Na]+	197.026	30932474
AllCCS	[M+H]+	183.0	32859911
AllCCS	[M+H-H2O]+	180.3	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	182.3	32859911
AllCCS	[M+Na-2H]-	181.8	32859911
AllCCS	[M+HCOO]-	181.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-	FC1=C(F)C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C(F)(F)F)C=C1	2603.1	Standard polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-	FC1=C(F)C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C(F)(F)F)C=C1	2264.7	Standard non polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-	FC1=C(F)C=C(CN2CCC(CC2)NC2=CC=C(N=N2)C(F)(F)F)C=C1	2392.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(F)(F)F)N=N1)C1CCN(CC2=CC=C(F)C(F)=C2)CC1	2325.8	Semi standard non polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(F)(F)F)N=N1)C1CCN(CC2=CC=C(F)C(F)=C2)CC1	1855.0	Standard non polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-,1TMS,isomer #1	C[Si](C)(C)N(C1=CC=C(C(F)(F)F)N=N1)C1CCN(CC2=CC=C(F)C(F)=C2)CC1	2715.6	Standard polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(F)(F)F)N=N1)C1CCN(CC2=CC=C(F)C(F)=C2)CC1	2511.4	Semi standard non polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(F)(F)F)N=N1)C1CCN(CC2=CC=C(F)C(F)=C2)CC1	2036.1	Standard non polar	33892256
3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=CC=C(C(F)(F)F)N=N1)C1CCN(CC2=CC=C(F)C(F)=C2)CC1	2791.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0zi0-1795000000-0220bc40b18343ac2a88	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 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 - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 10V, Positive-QTOF	splash10-00di-0019000000-aa39ccb2af297ea79f00	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 20V, Positive-QTOF	splash10-0229-0259000000-b9c70266ca2eaf3595f6	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 40V, Positive-QTOF	splash10-03dl-2930000000-489dbaa5b249ddd98a40	2017-07-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 10V, Negative-QTOF	splash10-00di-0409000000-aa89aa106f5340fbeb34	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 20V, Negative-QTOF	splash10-0uka-0729000000-cbdef520cad3637f3b01	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- 40V, Negative-QTOF	splash10-03di-0900000000-52d391b4b9257cc37511	2017-07-26	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

DB12579

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17218470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)- (HMDB0259582)

MOL for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

3D MOL for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

3D SDF for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

3D-SDF for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

PDB for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

3D PDB for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

SMILES for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

INCHI for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

Structure for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

3D Structure for HMDB0259582 (3-Pyridazinamine, N-(1-((3,4-difluorophenyl)methyl)-4-piperidinyl)-6-(trifluoromethyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra