About 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid
5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid (PubChem CID 69244546) has the molecular formula C24H21F4N3O3
and a molecular weight of 475.44 g/mol. Its IUPAC name is 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid |
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| PubChem CID | 69244546 |
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| Molecular Formula | C24H21F4N3O3 |
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| Molecular Weight | 475.44 g/mol |
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| Exact Mass | 475.15 |
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| IUPAC Name | 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid |
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| SMILES | Cc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1 |
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| InChI | InChI=1S/C24H21F4N3O3/c1-14-9-17(19(25)7-5-15-6-8-20(23(33)34)29-12-15)11-21(31-14)22(32)30-13-16-3-2-4-18(10-16)24(26,27)28/h2-4,6,8-12,19H,5,7,13H2,1H3,(H,30,32)(H,33,34) |
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| InChIKey | HVOUVGFZMMPOBY-UHFFFAOYSA-N |
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| XLogP | 5.08 |
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| TPSA | 92.18 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.44 |
| LogP ≤ 5 | 5.08 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid (CID 69244546) is 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid is Cc1cc(C(F)CCc2ccc(C(=O)O)nc2)cc(C(=O)NCc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
The InChIKey is HVOUVGFZMMPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c1-14-9-17(19(25)7-5-15-6-8-20(23(33)34)29-12-15)11-21(31-14)22(32)30-13-16-3-2-4-18(10-16)24(26,27)28/h2-4,6,8-12,19H,5,7,13H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid?
5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid has a molecular weight of 475.44 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-4-pyridinyl]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 69244546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).