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| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
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 | CCC(C1=NC(=NO1)C2=CC(=C(C=C2)C(=O)NC(C)CO)F)OC3=CC=C(C=C3)C(=O)C4CC4 |
|---|---|
| IUPAC Name | 4-[5-[(1R)-1-[4-(cyclopropanecarbonyl)phenoxy]propyl]-1,2,4-oxadiazol-3-yl]-2-fluoro-N-[(2R)-1-hydroxypropan-2-yl]benzamide |
| InChIKey | LRXRIKVDAVVQCP-SPLOXXLWSA-N |
| INCHI | 1S/C25H26FN3O5/c1-3-21(33-18-9-6-16(7-10-18)22(31)15-4-5-15)25-28-23(29-34-25)17-8-11-19(20(26)12-17)24(32)27-14(2)13-30/h6-12,14-15,21,30H,3-5,13H2,1-2H3,(H,27,32)/t14-,21-/m1/s1 |
| Isomeric SMILES | CC[C@H](C1=NC(=NO1)C2=CC(=C(C=C2)C(=O)N[C@H](C)CO)F)OC3=CC=C(C=C3)C(=O)C4CC4 |
| Alternate CAS | 1371591-51-3 |
| PubChem CID | 56959560 |
| MeSH Entry Terms | 4(5-((1-(S))-1-(4-(cyclopropanecarbonyl)phenoxy)propyl)-1,2,4-oxadiazol-3-yl)-2-fluoro-(N)-((2-(S))-1-hydroxypropan-2-yl)benzamide;DS-8500a;firuglipel |
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 | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones - Aryl ketones - Phenylketones |
| Direct Parent | Alkyl-phenylketones |
| Alternative Parents | Phenyloxadiazoles 2-halobenzoic acids and derivatives Benzamides Aryl alkyl ketones Benzoyl derivatives Phenol ethers Phenoxy compounds Fluorobenzenes Alkyl aryl ethers Aryl fluorides Heteroaromatic compounds Vinylogous halides Secondary carboxylic acid amides Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Primary alcohols |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Alkyl-phenylketone - Phenyl-1,2,4-oxadiazole - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzamide - Phenol ether - Benzoyl - Aryl alkyl ketone - Phenoxy compound - Halobenzene - Fluorobenzene - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Aryl halide - Aryl fluoride - 1,2,4-oxadiazole - Azole - Heteroaromatic compound - Vinylogous halide - Oxadiazole - Secondary carboxylic acid amide - Carboxamide group - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Oxacycle - Organic nitrogen compound - Alcohol - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic oxide - Primary alcohol - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Molecular Weight | 467.500 g/mol |
|---|---|
| XLogP3 | 3.500 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 10 |
| Exact Mass | 467.186 Da |
| Monoisotopic Mass | 467.186 Da |
| Topological Polar Surface Area | 115.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 700.000 |
| 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 |
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