About 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 91347342) has the molecular formula C24H20F5N3O3
and a molecular weight of 493.43 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid |
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| PubChem CID | 91347342 |
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| Molecular Formula | C24H20F5N3O3 |
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| Molecular Weight | 493.43 g/mol |
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| Exact Mass | 493.14 |
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| IUPAC Name | 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid |
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| SMILES | Cc1cc(C(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(F)Cc2ccccc2)n1 |
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| InChI | InChI=1S/C24H20F5N3O3/c1-14-9-17(10-20(31-14)22(33)32(29)13-15-5-3-2-4-6-15)19(25)8-7-16-12-30-21(23(34)35)11-18(16)24(26,27)28/h2-6,9-12,19H,7-8,13H2,1H3,(H,34,35) |
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| InChIKey | WMQSTJOXAMLYQT-UHFFFAOYSA-N |
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| XLogP | 5.67 |
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| TPSA | 83.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.43 |
| LogP ≤ 5 | 5.67 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 91347342) is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(F)Cc2ccccc2)n1.
What is the InChIKey of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is WMQSTJOXAMLYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F5N3O3/c1-14-9-17(10-20(31-14)22(33)32(29)13-15-5-3-2-4-6-15)19(25)8-7-16-12-30-21(23(34)35)11-18(16)24(26,27)28/h2-6,9-12,19H,7-8,13H2,1H3,(H,34,35).
What are the key properties of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 493.43 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 91347342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).