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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-08-28 18:39:53 UTC
Update Date2021-09-26 22:47:35 UTC
HMDB IDHMDB0242229
Secondary Accession NumbersNone
Metabolite Identification
Common Name((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone
Description((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone belongs to the class of organic compounds known as 2-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 2-position of a piperidine. Based on a literature review very few articles have been published on ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). ((2r,5r)-2-benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2h-1,2,3-triazol-2-yl)methanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 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
Thumb
SynonymsNot Available
Chemical FormulaC31H28F2N4O3
Average Molecular Weight542.587
Monoisotopic Molecular Weight542.212947104
IUPAC Name{2-[2-benzyl-5-(prop-2-yn-1-yloxy)piperidine-1-carbonyl]-2H-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol
Traditional Name{2-[2-benzyl-5-(prop-2-yn-1-yloxy)piperidine-1-carbonyl]-1,2,3-triazol-4-yl}bis(4-fluorophenyl)methanol
CAS Registry NumberNot Available
SMILES
OC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
InChI Identifier
InChI=1S/C31H28F2N4O3/c1-2-18-40-28-17-16-27(19-22-6-4-3-5-7-22)36(21-28)30(38)37-34-20-29(35-37)31(39,23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h1,3-15,20,27-28,39H,16-19,21H2
InChI KeyGVLOFRPVRYAFKI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2-benzylpiperidines. These are organic compounds containing a benzyl group attached to the 2-position of a piperidine.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassBenzylpiperidines
Direct Parent2-benzylpiperidines
Alternative Parents
Substituents
  • 2-benzylpiperidine
  • Diphenylmethane
  • Piperidinecarboxamide
  • 1-piperidinecarboxamide
  • Halobenzene
  • Fluorobenzene
  • Benzenoid
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • 1,2,3-triazole
  • Tertiary alcohol
  • Azole
  • Carbonic acid derivative
  • Acetylide
  • Azacycle
  • Ether
  • Dialkyl ether
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alcohol
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP3.74ALOGPS
logP4.99ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.69ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.48 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity148.6 m³·mol⁻¹ChemAxon
Polarizability54.65 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+217.54930932474
DeepCCS[M-H]-215.15330932474
DeepCCS[M-2H]-248.03830932474
DeepCCS[M+Na]+223.46130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanoneOC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C14689.9Standard polar33892256
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanoneOC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C13714.7Standard non polar33892256
((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanoneOC(C1=NN(N=C1)C(=O)N1CC(CCC1CC1=CC=CC=C1)OCC#C)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C14030.9Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 10V, Positive-QTOFsplash10-0006-0000190000-4b8251328addf9c25d8b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 20V, Positive-QTOFsplash10-000f-0030590000-fb38cb733f7d903acada2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 40V, Positive-QTOFsplash10-0fr6-3591230000-f1b89de75a772856c3892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 10V, Negative-QTOFsplash10-052f-8031290000-86cc7b93de08e25feec92021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 20V, Negative-QTOFsplash10-014l-3193420000-ac0de344b148ee44f17c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - ((2R,5R)-2-Benzyl-5-(prop-2-yn-1-yloxy)piperidin-1-yl)(4-(bis(4-fluorophenyl)(hydroxy)methyl)-2H-1,2,3-triazol-2-yl)methanone 40V, Negative-QTOFsplash10-00kf-4690120000-8db8959336f069e7d1822021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]