Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:40:31 UTC

Update Date

2021-09-26 22:54:11 UTC

HMDB ID

HMDB0245616

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol

Description

4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1h-imidazol-2-yl]-3-butyn-1-ol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 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


  Mrv1652309112100402D          

 32 35  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.1043    0.0000 O   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
  4  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 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
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  3  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

HMDB0245616
     RDKit          3D
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-...
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.7382    4.0540   -3.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    3.0854   -3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    3.7833   -2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.7358   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    1.8620   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.8139   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.5517   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.5139   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -1.1661   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -0.4948   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.1406   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -2.4624   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -3.0802   -1.4117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -3.1484   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.4930   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9367    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.0528    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -2.0443    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -3.0617    2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -4.1447    2.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -4.1786    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -3.1661    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.1041   -0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.1817    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.6292    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.4663    2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.9236    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.2409    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    2.7041    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.8080    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.5017    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    0.0372    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.9638   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.7113   -4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    2.2725   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    4.3101   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.5259   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    0.5291   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -0.5839   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -4.1840   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -3.0369   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.1999    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.9622    3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -5.0569    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -3.2229    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.2196    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.2658   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    0.2078    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.6969    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.5796    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.1050    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.9359    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    3.7243    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    2.1557   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.1876   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.9975    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23  6  1  0
 32 27  1  0
 15  9  1  0
 22 17  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END


  Mrv1652309112100402D          

 32 35  0  0  0  0            999 V2000
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    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 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3068   -0.9576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6937   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512   -1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -0.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919    0.1043    0.0000 O   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
  4  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 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
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 11 28  1  0  0  0  0
 28 29  3  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245616

> <DATABASE_NAME>
hmdb

> <SMILES>
OCCC#CC1=NC(=C(N1CCCC1=CC=CC=C1)C1=CC=NC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2

> <INCHI_KEY>
QSUSKMBNZQHHPA-UHFFFAOYSA-N

> <FORMULA>
C27H24FN3O

> <MOLECULAR_WEIGHT>
425.507

> <EXACT_MASS>
425.190340568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82161265673981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]but-3-yn-1-ol

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
5.434186848333335

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.548349116582486

> <JCHEM_PKA_STRONGEST_BASIC>
4.94462317726389

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
122.39549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)imidazol-2-yl]but-3-yn-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245616
     RDKit          3D
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-...
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.7382    4.0540   -3.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    3.0854   -3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    3.7833   -2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.7358   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    1.8620   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.8139   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.5517   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.5139   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -1.1661   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -0.4948   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.1406   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -2.4624   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -3.0802   -1.4117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -3.1484   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.4930   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9367    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.0528    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -2.0443    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -3.0617    2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -4.1447    2.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -4.1786    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -3.1661    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.1041   -0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.1817    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.6292    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.4663    2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.9236    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.2409    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    2.7041    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.8080    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.5017    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    0.0372    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.9638   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.7113   -4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    2.2725   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    4.3101   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.5259   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    0.5291   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -0.5839   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -4.1840   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -3.0369   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.1999    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.9622    3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -5.0569    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -3.2229    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.2196    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.2658   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    0.2078    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.6969    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.5796    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.1050    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.9359    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    3.7243    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    2.1557   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.1876   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.9975    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23  6  1  0
 32 27  1  0
 15  9  1  0
 22 17  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.104  -4.680   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.088  -3.215   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.377  -2.739   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.521  -3.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.986  -3.294   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -4.306  -1.788   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.162  -0.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.697  -1.233   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   27  F   UNK     0      -3.057  -9.663   0.000  0.00  0.00           F+0
HETATM   28  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.509  -2.263   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.294  -0.281   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       8.758   0.195   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   10   15                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   15                                                       
CONECT   21   13   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   24                                                            
CONECT   28   11   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

COMPND    HMDB0245616
HETATM    1  O1  UNL     1       3.738   4.054  -3.703  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.849   3.085  -3.241  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.805   3.783  -2.392  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.879   2.736  -1.918  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.134   1.862  -1.533  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.756   0.814  -1.097  1.00  0.00           C  
HETATM    7  N1  UNL     1      -2.001   0.552  -1.544  1.00  0.00           N  
HETATM    8  C6  UNL     1      -2.489  -0.514  -0.875  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.790  -1.166  -1.010  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.958  -0.495  -0.769  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.191  -1.141  -0.904  1.00  0.00           C  
HETATM   12  C10 UNL     1      -6.232  -2.462  -1.283  1.00  0.00           C  
HETATM   13  F1  UNL     1      -7.432  -3.080  -1.412  1.00  0.00           F  
HETATM   14  C11 UNL     1      -5.063  -3.148  -1.529  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.861  -2.493  -1.389  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.516  -0.937   0.023  1.00  0.00           C  
HETATM   17  C14 UNL     1      -1.595  -2.053   0.960  1.00  0.00           C  
HETATM   18  C15 UNL     1      -2.523  -2.044   1.981  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.651  -3.062   2.897  1.00  0.00           C  
HETATM   20  N2  UNL     1      -1.835  -4.145   2.816  1.00  0.00           N  
HETATM   21  C17 UNL     1      -0.921  -4.179   1.829  1.00  0.00           C  
HETATM   22  C18 UNL     1      -0.773  -3.166   0.894  1.00  0.00           C  
HETATM   23  N3  UNL     1      -0.472  -0.104  -0.139  1.00  0.00           N  
HETATM   24  C19 UNL     1       0.756  -0.182   0.597  1.00  0.00           C  
HETATM   25  C20 UNL     1       0.743   0.629   1.865  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.082   0.466   2.550  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.213   0.924   1.718  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.659   2.241   1.773  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.706   2.704   1.017  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.328   1.808   0.175  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.889   0.502   0.118  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.837   0.037   0.877  1.00  0.00           C  
HETATM   33  H1  UNL     1       3.459   4.964  -3.438  1.00  0.00           H  
HETATM   34  H2  UNL     1       2.310   2.711  -4.155  1.00  0.00           H  
HETATM   35  H3  UNL     1       3.320   2.273  -2.692  1.00  0.00           H  
HETATM   36  H4  UNL     1       2.282   4.310  -1.553  1.00  0.00           H  
HETATM   37  H5  UNL     1       1.239   4.526  -2.978  1.00  0.00           H  
HETATM   38  H6  UNL     1      -4.909   0.529  -0.476  1.00  0.00           H  
HETATM   39  H7  UNL     1      -7.099  -0.584  -0.706  1.00  0.00           H  
HETATM   40  H8  UNL     1      -5.145  -4.184  -1.824  1.00  0.00           H  
HETATM   41  H9  UNL     1      -2.951  -3.037  -1.583  1.00  0.00           H  
HETATM   42  H10 UNL     1      -3.187  -1.200   2.075  1.00  0.00           H  
HETATM   43  H11 UNL     1      -3.409  -2.962   3.661  1.00  0.00           H  
HETATM   44  H12 UNL     1      -0.281  -5.057   1.787  1.00  0.00           H  
HETATM   45  H13 UNL     1      -0.036  -3.223   0.119  1.00  0.00           H  
HETATM   46  H14 UNL     1       1.083  -1.220   0.805  1.00  0.00           H  
HETATM   47  H15 UNL     1       1.567   0.266  -0.048  1.00  0.00           H  
HETATM   48  H16 UNL     1      -0.021   0.208   2.541  1.00  0.00           H  
HETATM   49  H17 UNL     1       0.611   1.697   1.656  1.00  0.00           H  
HETATM   50  H18 UNL     1       2.255  -0.580   2.876  1.00  0.00           H  
HETATM   51  H19 UNL     1       2.032   1.105   3.473  1.00  0.00           H  
HETATM   52  H20 UNL     1       3.167   2.936   2.435  1.00  0.00           H  
HETATM   53  H21 UNL     1       5.064   3.724   1.049  1.00  0.00           H  
HETATM   54  H22 UNL     1       6.150   2.156  -0.423  1.00  0.00           H  
HETATM   55  H23 UNL     1       5.405  -0.188  -0.562  1.00  0.00           H  
HETATM   56  H24 UNL     1       3.533  -0.997   0.793  1.00  0.00           H  
CONECT    1    2   33
CONECT    2    3   34   35
CONECT    3    4   36   37
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    7   23
CONECT    7    8
CONECT    8    9   16   16
CONECT    9   10   10   15
CONECT   10   11   38
CONECT   11   12   12   39
CONECT   12   13   14
CONECT   14   15   15   40
CONECT   15   41
CONECT   16   17   23
CONECT   17   18   18   22
CONECT   18   19   42
CONECT   19   20   20   43
CONECT   20   21
CONECT   21   22   22   44
CONECT   22   45
CONECT   23   24
CONECT   24   25   46   47
CONECT   25   26   48   49
CONECT   26   27   50   51
CONECT   27   28   28   32
CONECT   28   29   52
CONECT   29   30   30   53
CONECT   30   31   54
CONECT   31   32   32   55
CONECT   32   56
END

HMDB0245616
     RDKit          3D
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-...
 56 59  0  0  0  0  0  0  0  0999 V2000
    3.7382    4.0540   -3.7035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488    3.0854   -3.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8047    3.7833   -2.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793    2.7358   -1.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337    1.8620   -1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    0.8139   -1.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0012    0.5517   -1.5439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.5139   -0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7899   -1.1661   -1.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9579   -0.4948   -0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1911   -1.1406   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2323   -2.4624   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4322   -3.0802   -1.4117 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0631   -3.1484   -1.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8611   -2.4930   -1.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162   -0.9367    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955   -2.0528    0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -2.0443    1.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513   -3.0617    2.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -4.1447    2.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -4.1786    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -3.1661    0.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4719   -0.1041   -0.1391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558   -0.1817    0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    0.6292    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825    0.4663    2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    0.9236    1.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.2409    1.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7064    2.7041    1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3283    1.8080    0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.5017    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374    0.0372    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4589    4.9638   -3.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    2.7113   -4.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    2.2725   -2.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    4.3101   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.5259   -2.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9090    0.5291   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0993   -0.5839   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1450   -4.1840   -1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505   -3.0369   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.1999    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -2.9622    3.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2806   -5.0569    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360   -3.2229    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0830   -1.2196    0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672    0.2658   -0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    0.2078    2.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6105    1.6969    1.6563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -0.5796    2.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.1050    3.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1671    2.9359    2.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    3.7243    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1499    2.1557   -0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.1876   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331   -0.9975    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  3  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
  8 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 16 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 23  6  1  0
 32 27  1  0
 15  9  1  0
 22 17  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
 10 38  1  0
 11 39  1  0
 14 40  1  0
 15 41  1  0
 18 42  1  0
 19 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 24 47  1  0
 25 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 28 52  1  0
 29 53  1  0
 30 54  1  0
 31 55  1  0
 32 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-(4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl)-3-butyn-1-ol	HMDB

Chemical Formula

C₂₇H₂₄FN₃O

Average Molecular Weight

425.507

Monoisotopic Molecular Weight

425.190340568

IUPAC Name

4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)-1H-imidazol-2-yl]but-3-yn-1-ol

Traditional Name

4-[4-(4-fluorophenyl)-1-(3-phenylpropyl)-5-(pyridin-4-yl)imidazol-2-yl]but-3-yn-1-ol

CAS Registry Number

Not Available

SMILES

OCCC#CC1=NC(=C(N1CCCC1=CC=CC=C1)C1=CC=NC=C1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C27H24FN3O/c28-24-13-11-22(12-14-24)26-27(23-15-17-29-18-16-23)31(25(30-26)10-4-5-20-32)19-6-9-21-7-2-1-3-8-21/h1-3,7-8,11-18,32H,5-6,9,19-20H2

InChI Key

QSUSKMBNZQHHPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

5-phenylimidazole
4-phenylimidazole
1,2,4,5-tetrasubstituted imidazole
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
N-substituted imidazole
Pyridine
Benzenoid
Heteroaromatic compound
Azacycle
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Primary alcohol
Alcohol
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	4.84	ALOGPS
logP	5.43	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	15.55	ChemAxon
pKa (Strongest Basic)	4.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	122.4 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.012	30932474
DeepCCS	[M-H]-	194.654	30932474
DeepCCS	[M-2H]-	228.367	30932474
DeepCCS	[M+Na]+	203.512	30932474
AllCCS	[M+H]+	204.2	32859911
AllCCS	[M+H-H2O]+	201.8	32859911
AllCCS	[M+NH4]+	206.5	32859911
AllCCS	[M+Na]+	207.1	32859911
AllCCS	[M-H]-	201.4	32859911
AllCCS	[M+Na-2H]-	201.0	32859911
AllCCS	[M+HCOO]-	200.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol	OCCC#CC1=NC(=C(N1CCCC1=CC=CC=C1)C1=CC=NC=C1)C1=CC=C(F)C=C1	5102.7	Standard polar	33892256
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol	OCCC#CC1=NC(=C(N1CCCC1=CC=CC=C1)C1=CC=NC=C1)C1=CC=C(F)C=C1	3548.6	Standard non polar	33892256
4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol	OCCC#CC1=NC(=C(N1CCCC1=CC=CC=C1)C1=CC=NC=C1)C1=CC=C(F)C=C1	3630.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-4319100000-30fd36d9e2f4fb76a1e4	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	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 - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 10V, Positive-QTOF	splash10-004i-0000900000-d6045bc876b8c4e38357	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 20V, Positive-QTOF	splash10-016u-7900600000-17580d7f399c8d106feb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 40V, Positive-QTOF	splash10-0006-9200000000-55725e952cd22dd7db04	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 10V, Negative-QTOF	splash10-00di-0000900000-8e04a5da22f263274afb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 20V, Negative-QTOF	splash10-006x-0049300000-9926734f182a60370304	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol 40V, Negative-QTOF	splash10-0fi0-0079100000-0cd7ee0e38490e8f95ea	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

2277818

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3008319

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-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol (HMDB0245616)

MOL for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

3D MOL for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

3D SDF for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

3D-SDF for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

PDB for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

3D PDB for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

SMILES for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

INCHI for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

Structure for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

3D Structure for HMDB0245616 (4-[4-(4-Fluorophenyl)-1-(3-phenylpropyl)-5-(4-pyridinyl)-1H-imidazol-2-yl]-3-butyn-1-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra