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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:39:14 UTC

Update Date

2021-09-26 22:52:16 UTC

HMDB ID

HMDB0244498

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea

Description

N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea, also known as CDQDU or TMP 153, belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. Based on a literature review very few articles have been published on N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(4-(2-chlorophenyl)-6,7-dimethyl-3-quinolyl)-n'-(2,4-difluorophenyl)urea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 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


  Mrv1652309102123392D          

 31 34  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    2.0625    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
    2.1434    2.0625    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    0.8250    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

HMDB0244498
     RDKit          3D
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.8855    3.0327    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    2.2985    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    2.8429    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    2.1254    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    2.6251    1.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.9276    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.6827    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.0580    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    0.2848    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3894    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.6318    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.4649    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    0.6347    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    0.7427    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -0.2723    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.1680    0.9284 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.3812    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -1.4977   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -2.6309   -0.6509 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.1428   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.1729   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.2925    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.5750   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -3.7799   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.6680   -2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -1.3843   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.0198   -3.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.8814    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.3433   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    1.0514   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    0.4686   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591    3.5506    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    3.8578   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    2.3695    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    3.8124    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    2.4312    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -1.0143   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -1.5441   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.4711    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    1.6511    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -2.1710   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -2.1370    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -4.4519    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -4.7793   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -2.8281   -3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.6381   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502    0.2376    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    1.1447   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.4785   -1.0410 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 28  4  1  0
 18 12  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 29 46  1  0
 31 47  1  0
 31 48  1  0
 31 49  1  0
M  END


  Mrv1652309102123392D          

 31 34  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   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
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    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
    0.7145    2.0625    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
    2.1434    2.0625    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    0.8250    0.0000 Cl  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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  5 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 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
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244498

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=C(C)C=C2C(=C1)N=CC(NC(=O)NC1=C(F)C=C(F)C=C1)=C2C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C24H18ClF2N3O/c1-13-9-17-21(10-14(13)2)28-12-22(23(17)16-5-3-4-6-18(16)25)30-24(31)29-20-8-7-15(26)11-19(20)27/h3-12H,1-2H3,(H2,29,30,31)

> <INCHI_KEY>
FFKNNBNIAHVVCU-UHFFFAOYSA-N

> <FORMULA>
C24H18ClF2N3O

> <MOLECULAR_WEIGHT>
437.87

> <EXACT_MASS>
437.1106462

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.25602288709278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[4-(2-chlorophenyl)-6,7-dimethylquinolin-3-yl]-1-(2,4-difluorophenyl)urea

> <ALOGPS_LOGP>
5.95

> <JCHEM_LOGP>
6.839826506

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.78293651681609

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.305591754971337

> <JCHEM_PKA_STRONGEST_BASIC>
4.109000295213351

> <JCHEM_POLAR_SURFACE_AREA>
54.02

> <JCHEM_REFRACTIVITY>
120.4303

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[4-(2-chlorophenyl)-6,7-dimethylquinolin-3-yl]-1-(2,4-difluorophenyl)urea

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244498
     RDKit          3D
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.8855    3.0327    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    2.2985    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    2.8429    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    2.1254    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    2.6251    1.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.9276    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.6827    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.0580    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    0.2848    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3894    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.6318    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.4649    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    0.6347    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    0.7427    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -0.2723    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.1680    0.9284 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.3812    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -1.4977   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -2.6309   -0.6509 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.1428   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.1729   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.2925    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.5750   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -3.7799   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.6680   -2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -1.3843   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.0198   -3.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.8814    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.3433   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    1.0514   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    0.4686   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591    3.5506    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    3.8578   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    2.3695    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    3.8124    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    2.4312    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -1.0143   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -1.5441   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.4711    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    1.6511    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -2.1710   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -2.1370    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -4.4519    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -4.7793   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -2.8281   -3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.6381   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502    0.2376    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    1.1447   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.4785   -1.0410 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 28  4  1  0
 18 12  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 29 46  1  0
 31 47  1  0
 31 48  1  0
 31 49  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   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       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0      13.337  -3.080   0.000  0.00  0.00           F+0
HETATM   23  F   UNK     0      10.669   1.540   0.000  0.00  0.00           F+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       5.335   1.540   0.000  0.00  0.00          Cl+0
HETATM   31  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   24                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    5                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   17                                                            
CONECT   24    8   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   68    0
END

COMPND    HMDB0244498
HETATM    1  C1  UNL     1      -5.886   3.033   0.718  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.600   2.299   0.519  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.395   2.843   0.912  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.215   2.125   0.709  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.026   2.625   1.080  1.00  0.00           N  
HETATM    6  C5  UNL     1       0.122   1.928   0.883  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.167   0.683   0.303  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.329  -0.058   0.087  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.673   0.285   0.401  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.888   1.389   0.945  1.00  0.00           O  
HETATM   11  N3  UNL     1       3.708  -0.632   0.088  1.00  0.00           N  
HETATM   12  C8  UNL     1       5.061  -0.465   0.321  1.00  0.00           C  
HETATM   13  C9  UNL     1       5.615   0.635   0.901  1.00  0.00           C  
HETATM   14  C10 UNL     1       6.997   0.743   1.109  1.00  0.00           C  
HETATM   15  C11 UNL     1       7.823  -0.272   0.726  1.00  0.00           C  
HETATM   16  F1  UNL     1       9.165  -0.168   0.928  1.00  0.00           F  
HETATM   17  C12 UNL     1       7.259  -1.381   0.141  1.00  0.00           C  
HETATM   18  C13 UNL     1       5.924  -1.498  -0.066  1.00  0.00           C  
HETATM   19  F2  UNL     1       5.467  -2.631  -0.651  1.00  0.00           F  
HETATM   20  C14 UNL     1      -1.062   0.143  -0.091  1.00  0.00           C  
HETATM   21  C15 UNL     1      -1.069  -1.173  -0.711  1.00  0.00           C  
HETATM   22  C16 UNL     1      -1.198  -2.293   0.110  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.213  -3.575  -0.399  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.099  -3.780  -1.757  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.971  -2.668  -2.577  1.00  0.00           C  
HETATM   26  C20 UNL     1      -0.956  -1.384  -2.062  1.00  0.00           C  
HETATM   27 CL1  UNL     1      -0.793   0.020  -3.099  1.00  0.00          CL  
HETATM   28  C21 UNL     1      -2.192   0.881   0.127  1.00  0.00           C  
HETATM   29  C22 UNL     1      -3.420   0.343  -0.266  1.00  0.00           C  
HETATM   30  C23 UNL     1      -4.588   1.051  -0.066  1.00  0.00           C  
HETATM   31  C24 UNL     1      -5.876   0.469  -0.487  1.00  0.00           C  
HETATM   32  H1  UNL     1      -5.859   3.551   1.722  1.00  0.00           H  
HETATM   33  H2  UNL     1      -5.958   3.858  -0.025  1.00  0.00           H  
HETATM   34  H3  UNL     1      -6.749   2.369   0.742  1.00  0.00           H  
HETATM   35  H4  UNL     1      -3.364   3.812   1.372  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.001   2.431   1.220  1.00  0.00           H  
HETATM   37  H6  UNL     1       1.227  -1.014  -0.374  1.00  0.00           H  
HETATM   38  H7  UNL     1       3.389  -1.544  -0.377  1.00  0.00           H  
HETATM   39  H8  UNL     1       5.024   1.471   1.227  1.00  0.00           H  
HETATM   40  H9  UNL     1       7.356   1.651   1.577  1.00  0.00           H  
HETATM   41  H10 UNL     1       7.949  -2.171  -0.152  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.288  -2.137   1.184  1.00  0.00           H  
HETATM   43  H12 UNL     1      -1.315  -4.452   0.254  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.113  -4.779  -2.127  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.879  -2.828  -3.663  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.408  -0.638  -0.726  1.00  0.00           H  
HETATM   47  H16 UNL     1      -6.550   0.238   0.350  1.00  0.00           H  
HETATM   48  H17 UNL     1      -6.398   1.145  -1.214  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.706  -0.479  -1.041  1.00  0.00           H  
CONECT    1    2   32   33   34
CONECT    2    3    3   30
CONECT    3    4   35
CONECT    4    5    5   28
CONECT    5    6
CONECT    6    7    7   36
CONECT    7    8   20
CONECT    8    9   37
CONECT    9   10   10   11
CONECT   11   12   38
CONECT   12   13   13   18
CONECT   13   14   39
CONECT   14   15   15   40
CONECT   15   16   17
CONECT   17   18   18   41
CONECT   18   19
CONECT   20   21   28   28
CONECT   21   22   22   26
CONECT   22   23   42
CONECT   23   24   24   43
CONECT   24   25   44
CONECT   25   26   26   45
CONECT   26   27
CONECT   28   29
CONECT   29   30   30   46
CONECT   30   31
CONECT   31   47   48   49
END

HMDB0244498
     RDKit          3D
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea
 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.8855    3.0327    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    2.2985    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952    2.8429    0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146    2.1254    0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    2.6251    1.0799 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    1.9276    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670    0.6827    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3294   -0.0580    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    0.2848    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.3894    0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081   -0.6318    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612   -0.4649    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6154    0.6347    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9974    0.7427    1.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8230   -0.2723    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655   -0.1680    0.9284 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2594   -1.3812    0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   -1.4977   -0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4670   -2.6309   -0.6509 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621    0.1428   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -1.1729   -0.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1979   -2.2925    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2133   -3.5750   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -3.7799   -1.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9705   -2.6680   -2.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -1.3843   -2.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.0198   -3.0989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    0.8814    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.3433   -0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5876    1.0514   -0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8757    0.4686   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8591    3.5506    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9582    3.8578   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7491    2.3695    0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    3.8124    1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0007    2.4312    1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2267   -1.0143   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890   -1.5441   -0.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235    1.4711    1.2269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    1.6511    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9491   -2.1710   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885   -2.1370    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -4.4519    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135   -4.7793   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -2.8281   -3.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -0.6381   -0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5502    0.2376    0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3982    1.1447   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7062   -0.4785   -1.0410 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
  7 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 20 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 30  2  1  0
 28  4  1  0
 18 12  1  0
 26 21  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  6 36  1  0
  8 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 17 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 29 46  1  0
 31 47  1  0
 31 48  1  0
 31 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CDQDU	HMDB
TMP 153	HMDB

Chemical Formula

C₂₄H₁₈ClF₂N₃O

Average Molecular Weight

437.87

Monoisotopic Molecular Weight

437.1106462

IUPAC Name

3-[4-(2-chlorophenyl)-6,7-dimethylquinolin-3-yl]-1-(2,4-difluorophenyl)urea

Traditional Name

3-[4-(2-chlorophenyl)-6,7-dimethylquinolin-3-yl]-1-(2,4-difluorophenyl)urea

CAS Registry Number

Not Available

SMILES

CC1=C(C)C=C2C(=C1)N=CC(NC(=O)NC1=C(F)C=C(F)C=C1)=C2C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C24H18ClF2N3O/c1-13-9-17-21(10-14(13)2)28-12-22(23(17)16-5-3-4-6-18(16)25)30-24(31)29-20-8-7-15(26)11-19(20)27/h3-12H,1-2H3,(H2,29,30,31)

InChI Key

FFKNNBNIAHVVCU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Phenylquinolines

Direct Parent

Phenylquinolines

Alternative Parents

Substituents

Phenylquinoline
4-phenylpyridine
N-phenylurea
Chlorobenzene
Fluorobenzene
Halobenzene
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Pyridine
Heteroaromatic compound
Urea
Carbonic acid derivative
Azacycle
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
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)

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	5.95	ALOGPS
logP	6.84	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	10.31	ChemAxon
pKa (Strongest Basic)	4.11	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.02 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	120.43 m³·mol⁻¹	ChemAxon
Polarizability	42.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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]+	201.018	30932474
DeepCCS	[M-H]-	198.66	30932474
DeepCCS	[M-2H]-	232.118	30932474
DeepCCS	[M+Na]+	207.603	30932474
AllCCS	[M+H]+	202.3	32859911
AllCCS	[M+H-H2O]+	199.7	32859911
AllCCS	[M+NH4]+	204.7	32859911
AllCCS	[M+Na]+	205.4	32859911
AllCCS	[M-H]-	182.8	32859911
AllCCS	[M+Na-2H]-	181.6	32859911
AllCCS	[M+HCOO]-	180.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea	CC1=C(C)C=C2C(=C1)N=CC(NC(=O)NC1=C(F)C=C(F)C=C1)=C2C1=CC=CC=C1Cl	4885.2	Standard polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea	CC1=C(C)C=C2C(=C1)N=CC(NC(=O)NC1=C(F)C=C(F)C=C1)=C2C1=CC=CC=C1Cl	3201.3	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea	CC1=C(C)C=C2C(=C1)N=CC(NC(=O)NC1=C(F)C=C(F)C=C1)=C2C1=CC=CC=C1Cl	3641.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TMS,isomer #1	CC1=CC2=NC=C(N(C(=O)NC3=CC=C(F)C=C3F)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3391.5	Semi standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TMS,isomer #1	CC1=CC2=NC=C(N(C(=O)NC3=CC=C(F)C=C3F)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3014.2	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TMS,isomer #1	CC1=CC2=NC=C(N(C(=O)NC3=CC=C(F)C=C3F)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	4261.9	Standard polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TMS,isomer #2	CC1=CC2=NC=C(NC(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3344.3	Semi standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TMS,isomer #2	CC1=CC2=NC=C(NC(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3083.3	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TMS,isomer #2	CC1=CC2=NC=C(NC(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	4390.3	Standard polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,2TMS,isomer #1	CC1=CC2=NC=C(N(C(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3313.0	Semi standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,2TMS,isomer #1	CC1=CC2=NC=C(N(C(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	2986.8	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,2TMS,isomer #1	CC1=CC2=NC=C(N(C(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C)[Si](C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3882.5	Standard polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TBDMS,isomer #1	CC1=CC2=NC=C(N(C(=O)NC3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3579.1	Semi standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TBDMS,isomer #1	CC1=CC2=NC=C(N(C(=O)NC3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3254.1	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TBDMS,isomer #1	CC1=CC2=NC=C(N(C(=O)NC3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	4281.9	Standard polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TBDMS,isomer #2	CC1=CC2=NC=C(NC(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3540.3	Semi standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TBDMS,isomer #2	CC1=CC2=NC=C(NC(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3290.2	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,1TBDMS,isomer #2	CC1=CC2=NC=C(NC(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	4403.1	Standard polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,2TBDMS,isomer #1	CC1=CC2=NC=C(N(C(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3678.9	Semi standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,2TBDMS,isomer #1	CC1=CC2=NC=C(N(C(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	3473.8	Standard non polar	33892256
N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea,2TBDMS,isomer #1	CC1=CC2=NC=C(N(C(=O)N(C3=CC=C(F)C=C3F)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C3=CC=CC=C3Cl)=C2C=C1C	4006.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea GC-MS (Non-derivatized) - 70eV, Positive	splash10-057i-1891700000-bfe208e2e290c8a4c137	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 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 - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 10V, Positive-QTOF	splash10-000i-0070900000-fecd2b4184cefc3b1394	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 20V, Positive-QTOF	splash10-001i-0490200000-110638595dedba1a0bf6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 40V, Positive-QTOF	splash10-02ai-0190100000-796d1162fe062e97c925	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 10V, Negative-QTOF	splash10-001s-0290400000-075cd1e34cdc45e72f37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 20V, Negative-QTOF	splash10-001i-9221200000-650229f433e0e0be554c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea 40V, Negative-QTOF	splash10-003r-9816100000-0828a3cf4560b53ede9b	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

111509

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

125289

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 N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea (HMDB0244498)

MOL for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

3D MOL for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

3D SDF for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

3D-SDF for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

PDB for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

3D PDB for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

SMILES for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

INCHI for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

Structure for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

3D Structure for HMDB0244498 (N-(4-(2-Chlorophenyl)-6,7-dimethyl-3-quinolyl)-N'-(2,4-difluorophenyl)urea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra