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

2021-09-11 03:49:54 UTC

Update Date

2021-09-26 23:00:05 UTC

HMDB ID

HMDB0249324

Secondary Accession Numbers

None

Metabolite Identification

Common Name

alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol

Description

alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Based on a literature review a significant number of articles have been published on alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Alpha-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 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

  Mrv1652309112105502D          

 25 27  0  0  0  0            999 V2000
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    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
    5.7158   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   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
   -2.8579   -3.3000    0.0000 N   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
   -3.5724   -2.0625    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
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END

HMDB0249324
     RDKit          3D
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.4087   -0.0776    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.7512    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.7494    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6139   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.4543   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.0399   -0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.2754   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -0.6161   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.4459   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -0.0518   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    0.0969    1.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851    0.4722    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235    0.7130    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110    1.0965    0.6026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7757    0.5710   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    0.1951   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.6988    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.8679    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.4594    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.8060    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.9855    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.0961    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -0.1179   -0.3914 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    1.3742    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.5440    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.6915    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    1.8093    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3904   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.2593    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.9529   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.3902    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.2973   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.4126   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.1648   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    1.3349   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -0.3836   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.6703   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    0.5714    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4749    0.7728   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -1.6352    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.1531    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -1.9371   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.6768    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -1.6450    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.9917    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    2.2059    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    2.5677    0.8586 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18  6  1  0
 25 19  1  0
 16 10  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
M  END

  Mrv1652309112105502D          

 25 27  0  0  0  0            999 V2000
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    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   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    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
    5.7158   -5.7750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   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
   -2.8579   -3.3000    0.0000 N   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
   -3.5724   -2.0625    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
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 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
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249324

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(CCCN1CCN(CC1)C1=NC=C(F)C=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2

> <INCHI_KEY>
ZXUYYZPJUGQHLQ-UHFFFAOYSA-N

> <FORMULA>
C18H22F2N4O

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.17616767

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35455134385737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.6405493736666674

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.44241965076058

> <JCHEM_PKA_STRONGEST_BASIC>
7.430148600184117

> <JCHEM_POLAR_SURFACE_AREA>
52.49

> <JCHEM_REFRACTIVITY>
93.6649

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249324
     RDKit          3D
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.4087   -0.0776    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.7512    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.7494    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6139   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.4543   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.0399   -0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.2754   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -0.6161   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.4459   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -0.0518   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    0.0969    1.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851    0.4722    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235    0.7130    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110    1.0965    0.6026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7757    0.5710   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    0.1951   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.6988    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.8679    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.4594    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.8060    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.9855    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.0961    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -0.1179   -0.3914 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    1.3742    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.5440    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.6915    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    1.8093    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3904   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.2593    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.9529   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.3902    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.2973   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.4126   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.1648   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    1.3349   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -0.3836   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.6703   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    0.5714    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4749    0.7728   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -1.6352    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.1531    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -1.9371   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.6768    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -1.6450    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.9917    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    2.2059    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    2.5677    0.8586 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18  6  1  0
 25 19  1  0
 16 10  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  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      -1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.667  -6.160   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0      10.669 -10.780   0.000  0.00  0.00           F+0
HETATM   18  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      -5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      -4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   25  F   UNK     0      -8.002  -3.080   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   14                                                            
CONECT   18   10                                                            
CONECT   19    3   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0249325
HETATM    1  O1  UNL     1       3.182  -2.019   0.628  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.435  -0.662   0.750  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.528   0.121  -0.181  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.065  -0.099   0.118  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.286   0.735  -0.870  1.00  0.00           C  
HETATM    6  N1  UNL     1      -1.138   0.620  -0.695  1.00  0.00           N  
HETATM    7  C5  UNL     1      -1.645  -0.689  -1.044  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.152  -0.560  -1.146  1.00  0.00           C  
HETATM    9  N2  UNL     1      -3.731   0.292  -0.152  1.00  0.00           N  
HETATM   10  C7  UNL     1      -5.131   0.123   0.123  1.00  0.00           C  
HETATM   11  N3  UNL     1      -5.895  -0.769  -0.532  1.00  0.00           N  
HETATM   12  C8  UNL     1      -7.200  -0.930  -0.280  1.00  0.00           C  
HETATM   13  C9  UNL     1      -7.829  -0.156   0.701  1.00  0.00           C  
HETATM   14  F1  UNL     1      -9.144  -0.304   0.969  1.00  0.00           F  
HETATM   15  C10 UNL     1      -7.035   0.753   1.364  1.00  0.00           C  
HETATM   16  N4  UNL     1      -5.735   0.869   1.068  1.00  0.00           N  
HETATM   17  C11 UNL     1      -3.014   1.305   0.587  1.00  0.00           C  
HETATM   18  C12 UNL     1      -1.560   0.900   0.659  1.00  0.00           C  
HETATM   19  C13 UNL     1       4.829  -0.336   0.350  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.590   0.503   1.128  1.00  0.00           C  
HETATM   21  C15 UNL     1       6.889   0.819   0.771  1.00  0.00           C  
HETATM   22  C16 UNL     1       7.455   0.299  -0.375  1.00  0.00           C  
HETATM   23  F2  UNL     1       8.725   0.590  -0.749  1.00  0.00           F  
HETATM   24  C17 UNL     1       6.683  -0.546  -1.154  1.00  0.00           C  
HETATM   25  C18 UNL     1       5.387  -0.858  -0.794  1.00  0.00           C  
HETATM   26  H1  UNL     1       3.737  -2.496   1.316  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.271  -0.380   1.798  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.787  -0.238  -1.217  1.00  0.00           H  
HETATM   29  H4  UNL     1       2.773   1.197  -0.146  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.866  -1.179  -0.030  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.840   0.152   1.158  1.00  0.00           H  
HETATM   32  H7  UNL     1       0.534   0.372  -1.884  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.577   1.798  -0.770  1.00  0.00           H  
HETATM   34  H9  UNL     1      -1.221  -0.948  -2.046  1.00  0.00           H  
HETATM   35  H10 UNL     1      -1.372  -1.425  -0.261  1.00  0.00           H  
HETATM   36  H11 UNL     1      -3.544  -1.615  -1.052  1.00  0.00           H  
HETATM   37  H12 UNL     1      -3.432  -0.266  -2.189  1.00  0.00           H  
HETATM   38  H13 UNL     1      -7.838  -1.640  -0.792  1.00  0.00           H  
HETATM   39  H14 UNL     1      -7.536   1.355   2.131  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.094   2.265   0.005  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.452   1.458   1.593  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.503  -0.029   1.260  1.00  0.00           H  
HETATM   43  H18 UNL     1      -0.929   1.663   1.151  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.228   0.956   2.042  1.00  0.00           H  
HETATM   45  H20 UNL     1       7.512   1.479   1.368  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.112  -0.956  -2.049  1.00  0.00           H  
HETATM   47  H22 UNL     1       4.841  -1.525  -1.450  1.00  0.00           H  
CONECT    1    2   26
CONECT    2    3   19   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   18
CONECT    7    8   34   35
CONECT    8    9   36   37
CONECT    9   10   17
CONECT   10   11   11   16
CONECT   11   12
CONECT   12   13   13   38
CONECT   13   14   15
CONECT   15   16   16   39
CONECT   17   18   40   41
CONECT   18   42   43
CONECT   19   20   20   25
CONECT   20   21   44
CONECT   21   22   22   45
CONECT   22   23   24
CONECT   24   25   25   46
CONECT   25   47
END

HMDB0249324
     RDKit          3D
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol
 47 49  0  0  0  0  0  0  0  0999 V2000
    2.4087   -0.0776    2.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061    0.7512    1.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.7494    0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.6139   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512   -0.4543   -1.4075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5937    0.0399   -0.8250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860    0.2754   -1.8513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7806   -0.6161   -1.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230   -0.4459   -0.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -0.0518   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1251    0.0969    1.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3851    0.4722    1.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2235    0.7130    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5110    1.0965    0.6026 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7757    0.5710   -0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    0.1951   -1.1685 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.6988    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.8679    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1575    0.4594    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.8060    0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -0.9855    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7663    0.0961    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0202   -0.1179   -0.3914 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    1.3742    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9943    1.5440    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.6915    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7886    1.8093    1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2950    1.3904   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.2593    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6165   -0.9529   -0.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3907   -1.3902    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260    0.2973   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -1.4126   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187    0.1648   -2.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9097    1.3349   -1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938   -0.3836   -2.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -1.6703   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6945    0.5714    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4749    0.7728   -1.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -1.6352    1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471    0.1531    1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -1.9371   -0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.6768    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0233   -1.6450    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -1.9917    0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9397    2.2059    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532    2.5677    0.8586 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
  2 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 18  6  1  0
 25 19  1  0
 16 10  1  0
  1 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  0
 15 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 20 44  1  0
 21 45  1  0
 24 46  1  0
 25 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
a-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol	Generator
Α-(4-fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol	Generator
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol	MeSH

Chemical Formula

C₁₈H₂₂F₂N₄O

Average Molecular Weight

348.398

Monoisotopic Molecular Weight

348.17616767

IUPAC Name

1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

Traditional Name

1-(4-fluorophenyl)-4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butan-1-ol

CAS Registry Number

Not Available

SMILES

OC(CCCN1CCN(CC1)C1=NC=C(F)C=N1)C1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C18H22F2N4O/c19-15-5-3-14(4-6-15)17(25)2-1-7-23-8-10-24(11-9-23)18-21-12-16(20)13-22-18/h3-6,12-13,17,25H,1-2,7-11H2

InChI Key

ZXUYYZPJUGQHLQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Phenylbutylamine
Dialkylarylamine
Aminopyrimidine
Fluorobenzene
Halobenzene
Halopyrimidine
N-alkylpiperazine
Aralkylamine
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Heteroaromatic compound
Secondary alcohol
Tertiary aliphatic amine
Tertiary amine
Azacycle
Alcohol
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Organonitrogen compound
Organooxygen compound
Aromatic 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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.35	ALOGPS
logP	2.64	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	14.44	ChemAxon
pKa (Strongest Basic)	7.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.66 m³·mol⁻¹	ChemAxon
Polarizability	35.35 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	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.38	30932474
DeepCCS	[M-H]-	182.022	30932474
DeepCCS	[M-2H]-	215.723	30932474
DeepCCS	[M+Na]+	191.181	30932474
AllCCS	[M+H]+	182.8	32859911
AllCCS	[M+H-H2O]+	179.8	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.3	32859911
AllCCS	[M-H]-	183.5	32859911
AllCCS	[M+Na-2H]-	183.7	32859911
AllCCS	[M+HCOO]-	184.0	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,1TMS,isomer #1	C[Si](C)(C)OC(CCCN1CCN(C2=NC=C(F)C=N2)CC1)C1=CC=C(F)C=C1	2678.4	Semi standard non polar	33892256
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,1TMS,isomer #1	C[Si](C)(C)OC(CCCN1CCN(C2=NC=C(F)C=N2)CC1)C1=CC=C(F)C=C1	2520.2	Standard non polar	33892256
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,1TMS,isomer #1	C[Si](C)(C)OC(CCCN1CCN(C2=NC=C(F)C=N2)CC1)C1=CC=C(F)C=C1	3627.8	Standard polar	33892256
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN1CCN(C2=NC=C(F)C=N2)CC1)C1=CC=C(F)C=C1	2902.1	Semi standard non polar	33892256
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN1CCN(C2=NC=C(F)C=N2)CC1)C1=CC=C(F)C=C1	2788.6	Standard non polar	33892256
alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(CCCN1CCN(C2=NC=C(F)C=N2)CC1)C1=CC=C(F)C=C1	3694.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ai-3923000000-f9bc32306c7cbdb7e664	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 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 - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 10V, Positive-QTOF	splash10-0002-0009000000-e6659e25e98a819752cc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 20V, Positive-QTOF	splash10-001j-0009000000-1dd58a489030c6d0668d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 40V, Positive-QTOF	splash10-01vn-0923000000-e6b91566416211d09f50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 10V, Negative-QTOF	splash10-0002-0009000000-69598b344f244c732535	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 20V, Negative-QTOF	splash10-0002-1019000000-5c741129d55827b94e2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol 40V, Negative-QTOF	splash10-0002-1229000000-dbf1ac21b98902dfb1ad	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

97151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

108046

PDB ID

Not Available

ChEBI ID

91549

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 alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol (HMDB0249324)

MOL for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

3D MOL for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

3D SDF for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

3D-SDF for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

PDB for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

3D PDB for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

SMILES for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

INCHI for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

Structure for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

3D Structure for HMDB0249324 (alpha-(4-Fluorophenyl)-4-(5-fluoro-2-pyrimidinyl)-1-piperazine butanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra