Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 16:43:26 UTC |
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Update Date | 2021-09-26 23:11:58 UTC |
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HMDB ID | HMDB0256363 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide |
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Description | PF-04457845 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Based on a literature review very few articles have been published on PF-04457845. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 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. |
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Structure | FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1 InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) |
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Synonyms | Value | Source |
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N-Pyridazin-3-yl-4-(3-((5-(trifluoromethyl)pyridin-2-yl)oxy)benzylidene)piperidine-1-carboxamide | MeSH |
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Chemical Formula | C23H20F3N5O2 |
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Average Molecular Weight | 455.441 |
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Monoisotopic Molecular Weight | 455.156909393 |
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IUPAC Name | N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide |
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Traditional Name | N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | FC(F)(F)C1=CC=C(OC2=CC=CC(C=C3CCN(CC3)C(=O)NC3=CC=CN=N3)=C2)N=C1 |
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InChI Identifier | InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32) |
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InChI Key | BATCTBJIJJEPHM-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Ethers |
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Direct Parent | Diarylethers |
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Alternative Parents | |
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Substituents | - Diaryl ether
- 1-piperidinecarboxamide
- Piperidinecarboxamide
- Phenoxy compound
- Phenol ether
- Monocyclic benzene moiety
- Imidolactam
- Benzenoid
- Pyridine
- Pyridazine
- Piperidine
- Heteroaromatic compound
- Urea
- Azacycle
- Organoheterocyclic compound
- Hydrocarbon derivative
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Organic oxide
- Carbonyl group
- Organic nitrogen compound
- Alkyl fluoride
- Alkyl halide
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1 | 3411.1 | Semi standard non polar | 33892256 | N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1 | 2902.9 | Standard non polar | 33892256 | N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TMS,isomer #1 | C[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1 | 4369.6 | Standard polar | 33892256 | N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1 | 3588.4 | Semi standard non polar | 33892256 | N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1 | 3098.5 | Standard non polar | 33892256 | N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)N(C(=O)N1CCC(=CC2=CC=CC(OC3=CC=C(C(F)(F)F)C=N3)=C2)CC1)C1=CC=CN=N1 | 4377.9 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide GC-MS (Non-derivatized) - 70eV, Positive | splash10-03ec-4369400000-31964cda16960e79fecb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 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 |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 10V, Positive-QTOF | splash10-0a4i-2014900000-83468fbcecdbdc43131f | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 20V, Positive-QTOF | splash10-01vt-5329100000-64a2f6fd79bbafcbf0ea | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 40V, Positive-QTOF | splash10-014j-9414000000-247c0114714bdf398120 | 2017-07-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 10V, Negative-QTOF | splash10-0ue9-7105900000-27a7cb03239ae59c0aaa | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 20V, Negative-QTOF | splash10-0059-5205900000-2a58d207cc2f2927e2c3 | 2017-07-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - N-Pyridazin-3-yl-4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]piperidine-1-carboxamide 40V, Negative-QTOF | splash10-03dl-4910000000-5a97115d81c494984b71 | 2017-07-26 | Wishart Lab | View Spectrum |
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