Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2021-09-24 20:53:19 UTC |
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Update Date | 2021-09-24 20:53:19 UTC |
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HMDB ID | HMDB0304886 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | Fosnetupitant |
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Description | Fosnetupitant 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 very few articles have been published on Fosnetupitant. |
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Structure | CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1 InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45) |
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Synonyms | Not Available |
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Chemical Formula | C31H35F6N4O5P |
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Average Molecular Weight | 688.608 |
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Monoisotopic Molecular Weight | 688.224926219 |
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IUPAC Name | 4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonooxy)methyl]-1-methylpiperazin-1-ium |
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Traditional Name | 4-(5-{2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamido}-4-(2-methylphenyl)pyridin-2-yl)-1-[(hydrogen phosphonooxy)methyl]-1-methylpiperazin-1-ium |
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CAS Registry Number | Not Available |
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SMILES | CN(C(=O)C(C)(C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CN=C(C=C1C1=CC=CC=C1C)N1CC[N+](C)(COP(O)([O-])=O)CC1 |
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InChI Identifier | InChI=1S/C31H35F6N4O5P/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45) |
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InChI Key | HZIYEEMJNBKMJH-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 | - 4-phenylpyridine
- Pyridinylpiperazine
- N-arylpiperazine
- Trifluoromethylbenzene
- Phenylacetamide
- Phenylpropane
- Dialkylarylamine
- Aminopyridine
- Toluene
- N-methylpiperazine
- N-alkylpiperazine
- Monocyclic benzene moiety
- Organic phosphoric acid derivative
- Phosphoric acid ester
- Pyridine
- Imidolactam
- Alkyl phosphate
- Benzenoid
- Tertiary carboxylic acid amide
- Quaternary ammonium salt
- Tetraalkylammonium salt
- Heteroaromatic compound
- Carboxamide group
- Azacycle
- Carboxylic acid derivative
- Carbonyl group
- Organic oxygen compound
- Organooxygen compound
- Organonitrogen compound
- Organofluoride
- Alkyl halide
- Organohalogen compound
- Organic oxide
- Amine
- Organic nitrogen compound
- Hydrocarbon derivative
- Organic salt
- Alkyl fluoride
- Organic zwitterion
- 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 | Not Available |
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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 IndicesDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Fosnetupitant,1TMS,isomer #1 | CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | 3796.1 | Semi standard non polar | 33892256 | Fosnetupitant,1TMS,isomer #1 | CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | 3919.8 | Standard non polar | 33892256 | Fosnetupitant,1TMS,isomer #1 | CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | 4503.2 | Standard polar | 33892256 | Fosnetupitant,1TBDMS,isomer #1 | CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | 3960.4 | Semi standard non polar | 33892256 | Fosnetupitant,1TBDMS,isomer #1 | CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | 4117.2 | Standard non polar | 33892256 | Fosnetupitant,1TBDMS,isomer #1 | CC1=CC=CC=C1C1=CC(N2CC[N+](C)(COP(=O)([O-])O[Si](C)(C)C(C)(C)C)CC2)=NC=C1N(C)C(=O)C(C)(C)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 | 4558.3 | Standard polar | 33892256 |
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