Record Information |
---|
Version | 5.0 |
---|
Status | Detected but not Quantified |
---|
Creation Date | 2021-09-11 07:31:48 UTC |
---|
Update Date | 2021-09-26 23:01:58 UTC |
---|
HMDB ID | HMDB0250500 |
---|
Secondary Accession Numbers | None |
---|
Metabolite Identification |
---|
Common Name | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine |
---|
Description | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). (2s,3s)-1-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 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 | COC1=C(CN2CCCC(N)C2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1 InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-11-5-8-17(24)19(25)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19H,5,8,11,13,24H2,1H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C20H23F3N2O2 |
---|
Average Molecular Weight | 380.411 |
---|
Monoisotopic Molecular Weight | 380.171162478 |
---|
IUPAC Name | 1-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine |
---|
Traditional Name | 1-{[2-methoxy-5-(trifluoromethoxy)phenyl]methyl}-2-phenylpiperidin-3-amine |
---|
CAS Registry Number | Not Available |
---|
SMILES | COC1=C(CN2CCCC(N)C2C2=CC=CC=C2)C=C(OC(F)(F)F)C=C1 |
---|
InChI Identifier | InChI=1S/C20H23F3N2O2/c1-26-18-10-9-16(27-20(21,22)23)12-15(18)13-25-11-5-8-17(24)19(25)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17,19H,5,8,11,13,24H2,1H3 |
---|
InChI Key | KDLSAUWMAZNLDZ-UHFFFAOYSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. |
---|
Kingdom | Organic compounds |
---|
Super Class | Organoheterocyclic compounds |
---|
Class | Piperidines |
---|
Sub Class | Benzylpiperidines |
---|
Direct Parent | N-benzylpiperidines |
---|
Alternative Parents | |
---|
Substituents | - N-benzylpiperidine
- Phenylpiperidine
- Anisole
- Benzylamine
- Phenol ether
- Phenylmethylamine
- Phenoxy compound
- Methoxybenzene
- Aralkylamine
- 3-aminopiperidine
- Alkyl aryl ether
- Benzenoid
- Monocyclic benzene moiety
- Tertiary aliphatic amine
- Tertiary amine
- Trihalomethane
- Azacycle
- Ether
- Organic oxygen compound
- Organofluoride
- Organohalogen compound
- Organic nitrogen compound
- Primary aliphatic amine
- Organonitrogen compound
- Alkyl fluoride
- Organooxygen compound
- Alkyl halide
- Amine
- Hydrocarbon derivative
- Halomethane
- Primary amine
- Aromatic heteromonocyclic compound
|
---|
Molecular Framework | Aromatic heteromonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | Not Available |
---|
Disposition | |
---|
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 | | Show more...
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
---|
(2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,1TMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N[Si](C)(C)C)C1C1=CC=CC=C1 | 2377.3 | Semi standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,1TMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N[Si](C)(C)C)C1C1=CC=CC=C1 | 2060.7 | Standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,1TMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N[Si](C)(C)C)C1C1=CC=CC=C1 | 3190.9 | Standard polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,2TMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N([Si](C)(C)C)[Si](C)(C)C)C1C1=CC=CC=C1 | 2473.9 | Semi standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,2TMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N([Si](C)(C)C)[Si](C)(C)C)C1C1=CC=CC=C1 | 1919.8 | Standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,2TMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N([Si](C)(C)C)[Si](C)(C)C)C1C1=CC=CC=C1 | 3068.8 | Standard polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,1TBDMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1 | 2570.0 | Semi standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,1TBDMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1 | 2220.8 | Standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,1TBDMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1 | 3284.2 | Standard polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,2TBDMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1 | 2907.9 | Semi standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,2TBDMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1 | 2238.5 | Standard non polar | 33892256 | (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine,2TBDMS,isomer #1 | COC1=CC=C(OC(F)(F)F)C=C1CN1CCCC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C1C1=CC=CC=C1 | 3192.2 | Standard polar | 33892256 |
| Show more...
---|
Spectra |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine GC-MS (Non-derivatized) - 70eV, Positive | splash10-014r-3629000000-ac128b5f2d0a20bf2e57 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 10V, Positive-QTOF | splash10-001i-0249000000-36e5b635523fd6540153 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 20V, Positive-QTOF | splash10-0a59-0987000000-cafdb0341bde878d2744 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 40V, Positive-QTOF | splash10-0abc-3930000000-547d42a17853f543c80b | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 10V, Negative-QTOF | splash10-004i-0209000000-fdaaa8c25eb5ed7ca356 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 20V, Negative-QTOF | splash10-004i-0429000000-2c01c790c4e2ebeea9ff | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (2S,3S)-1-[[2-Methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine 40V, Negative-QTOF | splash10-06tb-7953000000-1a9e008f57860ef2dabb | 2021-10-12 | Wishart Lab | View Spectrum |
| Show more...
---|
Biological Properties |
---|
Cellular Locations | Not Available |
---|
Biospecimen Locations | |
---|
Tissue Locations | Not Available |
---|
Pathways | |
---|
Normal Concentrations |
---|
| |
Blood | Detected but not Quantified | Not Quantified | Not Specified | Not Specified | Normal | | 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 | 11626102 |
---|
KEGG Compound ID | Not Available |
---|
BioCyc ID | Not Available |
---|
BiGG ID | Not Available |
---|
Wikipedia Link | Not Available |
---|
METLIN ID | Not Available |
---|
PubChem Compound | 23431994 |
---|
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 ]
|
---|