About [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol (PubChem CID 20796397) has the molecular formula C25H30ClFN2O2S2
and a molecular weight of 509.11 g/mol. Its IUPAC name is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol.
Molecular Properties
| Compound Name | [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol |
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| PubChem CID | 20796397 |
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| Molecular Formula | C25H30ClFN2O2S2 |
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| Molecular Weight | 509.11 g/mol |
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| Exact Mass | 508.14 |
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| IUPAC Name | [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol |
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| SMILES | COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4ccsc4)CC3)c2c1 |
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| InChI | InChI=1S/C25H30ClFN2O2S2/c1-31-18-2-3-23-20(14-18)24(21(26)15-28-23)22(27)4-6-25(17-30)7-9-29(10-8-25)11-13-33-19-5-12-32-16-19/h2-3,5,12,14-16,22,30H,4,6-11,13,17H2,1H3/t22-/m1/s1 |
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| InChIKey | UYAYDWWMWOHUKG-JOCHJYFZSA-N |
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| XLogP | 6.62 |
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| TPSA | 45.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 509.11 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol?
The IUPAC name of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol (CID 20796397) is [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol is COc1ccc2ncc(Cl)c([C@H](F)CCC3(CO)CCN(CCSc4ccsc4)CC3)c2c1.
What is the InChIKey of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol?
The InChIKey is UYAYDWWMWOHUKG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30ClFN2O2S2/c1-31-18-2-3-23-20(14-18)24(21(26)15-28-23)22(27)4-6-25(17-30)7-9-29(10-8-25)11-13-33-19-5-12-32-16-19/h2-3,5,12,14-16,22,30H,4,6-11,13,17H2,1H3/t22-/m1/s1.
What are the key properties of [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol?
[4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol has a molecular weight of 509.11 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-3-(3-chloro-6-methoxyquinolin-4-yl)-3-fluoropropyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-4-yl]methanol is sourced from PubChem (CID 20796397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).