About 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156849415) has the molecular formula C21H19ClF3N3O3S
and a molecular weight of 485.92 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid |
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| PubChem CID | 156849415 |
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| Molecular Formula | C21H19ClF3N3O3S |
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| Molecular Weight | 485.92 g/mol |
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| Exact Mass | 485.08 |
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| IUPAC Name | 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid |
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| SMILES | COc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2CC(C)C)cc1Cl |
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| InChI | InChI=1S/C21H19ClF3N3O3S/c1-10(2)6-16-17(11-4-5-15(31-3)14(22)7-11)27-20(32-16)28-18-13(19(29)30)8-12(9-26-18)21(23,24)25/h4-5,7-10H,6H2,1-3H3,(H,29,30)(H,26,27,28) |
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| InChIKey | XCFAGRJKGLKOCD-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 84.34 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 485.92 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156849415) is 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is COc1ccc(-c2nc(Nc3ncc(C(F)(F)F)cc3C(=O)O)sc2CC(C)C)cc1Cl.
What is the InChIKey of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is XCFAGRJKGLKOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O3S/c1-10(2)6-16-17(11-4-5-15(31-3)14(22)7-11)27-20(32-16)28-18-13(19(29)30)8-12(9-26-18)21(23,24)25/h4-5,7-10H,6H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 485.92 g/mol, XLogP of 6.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-methoxyphenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156849415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).