Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | C[C@H]1CC[C@H](N(C1)C(=O)C2=C(C(=CC=C2)F)OC)CNC3=NC=C(C=C3)Br |
|---|---|
| IUPAC Name | [(2S,5S)-2-[[(5-bromopyridin-2-yl)amino]methyl]-5-methylpiperidin-1-yl]-(3-fluoro-2-methoxyphenyl)methanone |
| InChIKey | TWCRHJLMMAYSTE-ZFWWWQNUSA-N |
| INCHI | 1S/C20H23BrFN3O2/c1-13-6-8-15(11-24-18-9-7-14(21)10-23-18)25(12-13)20(26)16-4-3-5-17(22)19(16)27-2/h3-5,7,9-10,13,15H,6,8,11-12H2,1-2H3,(H,23,24)/t13-,15-/m0/s1 |
| Isomeric SMILES | C[C@H]1CC[C@H](N(C1)C(=O)C2=C(C(=CC=C2)F)OC)CNC3=NC=C(C=C3)Br |
| PubChem CID | 44463491 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoyl derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | 1-benzoylpiperidines |
| Alternative Parents | N-benzoylpiperidines 3-halobenzoic acids and derivatives Benzamides Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aminopyridines and derivatives Fluorobenzenes Imidolactams Aryl bromides Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organic oxides Organobromides Amines Organofluorides |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | 1-benzoylpiperidine - N-benzoylpiperidine - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - N-acyl-piperidine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aminopyridine - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Imidolactam - Pyridine - Piperidine - Heteroaromatic compound - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Azacycle - Organoheterocyclic compound - Organic oxide - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Amine - Organobromide - Organofluoride - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1-benzoylpiperidines. These are compounds containing a piperidine ring substituted at the 1-position with a benzoyl group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Molecular Weight | 436.300 g/mol |
|---|---|
| XLogP3 | 4.400 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Exact Mass | 435.096 Da |
| Monoisotopic Mass | 435.096 Da |
| Topological Polar Surface Area | 54.500 Ų |
| Heavy Atom Count | 27 |
| Formal Charge | 0 |
| Complexity | 498.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →
