About 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 91107790) has the molecular formula C24H19F6N3O3
and a molecular weight of 511.42 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid |
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| PubChem CID | 91107790 |
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| Molecular Formula | C24H19F6N3O3 |
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| Molecular Weight | 511.42 g/mol |
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| Exact Mass | 511.13 |
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| IUPAC Name | 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid |
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| SMILES | Cc1cc(C(F)(F)CCc2cnc(C(=O)O)cc2C(F)(F)F)cc(C(=O)N(F)Cc2ccccc2)n1 |
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| InChI | InChI=1S/C24H19F6N3O3/c1-14-9-17(10-19(32-14)21(34)33(30)13-15-5-3-2-4-6-15)23(25,26)8-7-16-12-31-20(22(35)36)11-18(16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,35,36) |
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| InChIKey | ZBTITWNAHZHBKF-UHFFFAOYSA-N |
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| XLogP | 5.75 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.42 |
| LogP ≤ 5 | 5.75 |
| 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]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 91107790) is 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is Cc1cc(C(F)(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]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is ZBTITWNAHZHBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N3O3/c1-14-9-17(10-19(32-14)21(34)33(30)13-15-5-3-2-4-6-15)23(25,26)8-7-16-12-31-20(22(35)36)11-18(16)24(27,28)29/h2-6,9-12H,7-8,13H2,1H3,(H,35,36).
What are the key properties of 5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(fluoro)carbamoyl]-6-methyl-4-pyridinyl]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 511.42 g/mol, XLogP of 5.75, 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]-3,3-difluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 91107790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).