About potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate
potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate (PubChem CID 67383810) has the molecular formula C28H29F3KN3O5S
and a molecular weight of 615.72 g/mol. Its IUPAC name is potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
Molecular Properties
| Compound Name | potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate |
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| PubChem CID | 67383810 |
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| Molecular Formula | C28H29F3KN3O5S |
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| Molecular Weight | 615.72 g/mol |
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| Exact Mass | 615.14 |
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| IUPAC Name | potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate |
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| SMILES | CS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)[O-])c2c1.[K+] |
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| InChI | InChI=1S/C28H30F3N3O5S.K/c1-40(37,38)21-6-7-24-22(16-21)25(27(35)36)23(26(32-24)18-2-4-19(5-3-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34;/h2-7,16,20H,8-15,17H2,1H3,(H,35,36);/q;+1/p-1 |
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| InChIKey | IJGVYJDDFXNAPN-UHFFFAOYSA-M |
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| XLogP | -0.01 |
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| TPSA | 102.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 615.72 |
| LogP ≤ 5 | -0.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The IUPAC name of potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate (CID 67383810) is potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate.
What is the SMILES notation for potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The canonical SMILES for potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate is CS(=O)(=O)c1ccc2nc(-c3ccc(C(F)(F)F)cc3)c(CN3CCC(N4CCOCC4)CC3)c(C(=O)[O-])c2c1.[K+].
What is the InChIKey of potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
The InChIKey is IJGVYJDDFXNAPN-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H30F3N3O5S.K/c1-40(37,38)21-6-7-24-22(16-21)25(27(35)36)23(26(32-24)18-2-4-19(5-3-18)28(29,30)31)17-33-10-8-20(9-11-33)34-12-14-39-15-13-34;/h2-7,16,20H,8-15,17H2,1H3,(H,35,36);/q;+1/p-1.
What are the key properties of potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate?
potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate has a molecular weight of 615.72 g/mol, XLogP of -0.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 6-methylsulfonyl-3-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-2-[4-(trifluoromethyl)phenyl]quinoline-4-carboxylate is sourced from PubChem (CID 67383810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).