About 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid
5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 90740263) has the molecular formula C25H20F7N3O3
and a molecular weight of 543.44 g/mol. Its IUPAC name is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid |
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| PubChem CID | 90740263 |
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| Molecular Formula | C25H20F7N3O3 |
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| Molecular Weight | 543.44 g/mol |
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| Exact Mass | 543.14 |
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| IUPAC Name | 5-[3-[2-[benzyl(trifluoromethyl)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(Cc2ccccc2)C(F)(F)F)n1 |
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| InChI | InChI=1S/C25H20F7N3O3/c1-14-9-17(19(26)8-7-16-12-33-21(23(37)38)11-18(16)24(27,28)29)10-20(34-14)22(36)35(25(30,31)32)13-15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,37,38) |
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| InChIKey | HDUIMKWBMIBTRO-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 543.44 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid (CID 90740263) is 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-[2-[benzyl(trifluoromethyl)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(Cc2ccccc2)C(F)(F)F)n1.
What is the InChIKey of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is HDUIMKWBMIBTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F7N3O3/c1-14-9-17(19(26)8-7-16-12-33-21(23(37)38)11-18(16)24(27,28)29)10-20(34-14)22(36)35(25(30,31)32)13-15-5-3-2-4-6-15/h2-6,9-12,19H,7-8,13H2,1H3,(H,37,38).
What are the key properties of 5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid?
5-[3-[2-[benzyl(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 543.44 g/mol, XLogP of 6.31, 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(trifluoromethyl)carbamoyl]-6-methyl-4-pyridinyl]-3-fluoropropyl]-4-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 90740263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).