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 00:53:19 UTC |
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Update Date | 2021-09-26 22:57:38 UTC |
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HMDB ID | HMDB0247762 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide |
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Description | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review a significant number of articles have been published on 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-[[2-methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-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 | CC(C)(N1CCN(CC1)C1=NC=C(C=C1)C(F)(F)F)C(=O)NC1C2CC3CC1CC(C3)(C2)C(N)=O InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35) |
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Synonyms | Value | Source |
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N-(5-(Aminocarbonyl)tricyclo(3.3.1.13,7)dec-2-yl)-alpha,alpha-dimethyl-4-(5-(trifluoromethyl)-2-pyridinyl)-1-piperazineacetamide | HMDB |
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Chemical Formula | C25H34F3N5O2 |
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Average Molecular Weight | 493.575 |
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Monoisotopic Molecular Weight | 493.266459844 |
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IUPAC Name | 4-(2-methyl-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamido)adamantane-1-carboxamide |
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Traditional Name | 4-(2-methyl-2-{4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl}propanamido)adamantane-1-carboxamide |
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CAS Registry Number | Not Available |
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SMILES | CC(C)(N1CCN(CC1)C1=NC=C(C=C1)C(F)(F)F)C(=O)NC1C2CC3CC1CC(C3)(C2)C(N)=O |
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InChI Identifier | InChI=1S/C25H34F3N5O2/c1-23(2,33-7-5-32(6-8-33)19-4-3-18(14-30-19)25(26,27)28)22(35)31-20-16-9-15-10-17(20)13-24(11-15,12-16)21(29)34/h3-4,14-17,20H,5-13H2,1-2H3,(H2,29,34)(H,31,35) |
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InChI Key | CLHMYBJIOZXCEX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazinanes |
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Sub Class | Piperazines |
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Direct Parent | Pyridinylpiperazines |
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Alternative Parents | |
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Substituents | - Alpha-amino acid amide
- N-arylpiperazine
- Pyridinylpiperazine
- Alpha-amino acid or derivatives
- N-piperazineacetamide
- Dialkylarylamine
- Aminopyridine
- N-alkylpiperazine
- Pyridine
- Imidolactam
- Heteroaromatic compound
- Amino acid or derivatives
- Carboxamide group
- Primary carboxylic acid amide
- Tertiary aliphatic amine
- Secondary carboxylic acid amide
- Tertiary amine
- Carboxylic acid derivative
- Azacycle
- Organonitrogen compound
- Organofluoride
- Organohalogen compound
- Hydrocarbon derivative
- Alkyl halide
- Carbonyl group
- Organic oxide
- Organooxygen compound
- Organic nitrogen compound
- Organic oxygen compound
- Amine
- Alkyl fluoride
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic 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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4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TMS,isomer #1 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N[Si](C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3579.4 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TMS,isomer #1 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N[Si](C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3463.5 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TMS,isomer #1 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N[Si](C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4407.5 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TMS,isomer #2 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(N)=O)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3450.6 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TMS,isomer #2 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(N)=O)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3450.9 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TMS,isomer #2 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(N)=O)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4831.9 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N[Si](C)(C)C)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3408.3 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N[Si](C)(C)C)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3524.0 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N[Si](C)(C)C)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4082.7 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TMS,isomer #2 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3668.2 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TMS,isomer #2 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3578.9 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TMS,isomer #2 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4223.9 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,3TMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3530.2 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,3TMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3642.4 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,3TMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)(C3)C2)[Si](C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3875.4 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N[Si](C)(C)C(C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3789.3 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N[Si](C)(C)C(C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3682.7 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TBDMS,isomer #1 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N[Si](C)(C)C(C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4443.9 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TBDMS,isomer #2 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(N)=O)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3671.0 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TBDMS,isomer #2 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(N)=O)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3671.7 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,1TBDMS,isomer #2 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(N)=O)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4846.4 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TBDMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N[Si](C)(C)C(C)(C)C)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3801.9 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TBDMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N[Si](C)(C)C(C)(C)C)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3933.3 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TBDMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N[Si](C)(C)C(C)(C)C)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4191.2 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TBDMS,isomer #2 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4010.5 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TBDMS,isomer #2 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3987.9 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,2TBDMS,isomer #2 | CC(C)(C(=O)NC1C2CC3CC1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C3)C2)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4273.2 | Standard polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,3TBDMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4002.4 | Semi standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,3TBDMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 4199.2 | Standard non polar | 33892256 | 4-[[2-Methyl-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propanoyl]amino]adamantane-1-carboxamide,3TBDMS,isomer #1 | CC(C)(C(=O)N(C1C2CC3CC1CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)(C3)C2)[Si](C)(C)C(C)(C)C)N1CCN(C2=CC=C(C(F)(F)F)C=N2)CC1 | 3993.0 | Standard polar | 33892256 |
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