About 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one
4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (PubChem CID 11227392) has the molecular formula C31H35ClF3N3O3S
and a molecular weight of 622.15 g/mol. Its IUPAC name is 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
Molecular Properties
| Compound Name | 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one |
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| PubChem CID | 11227392 |
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| Molecular Formula | C31H35ClF3N3O3S |
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| Molecular Weight | 622.15 g/mol |
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| Exact Mass | 621.20 |
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| IUPAC Name | 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one |
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| SMILES | O=C(CCCN1CCC(N2CCCCC2)CC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O |
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| InChI | InChI=1S/C31H35ClF3N3O3S/c32-21-7-9-27(40)25(18-21)28-24-17-20(31(33,34)35)6-8-26(24)36-30(41)29(28)42-19-23(39)5-4-12-37-15-10-22(11-16-37)38-13-2-1-3-14-38/h6-9,17-18,22,40H,1-5,10-16,19H2,(H,36,41) |
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| InChIKey | WEHDDBQMVJPZHJ-UHFFFAOYSA-N |
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| XLogP | 6.96 |
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| TPSA | 76.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.15 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The IUPAC name of 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one (CID 11227392) is 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one.
What is the SMILES notation for 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The canonical SMILES for 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is O=C(CCCN1CCC(N2CCCCC2)CC1)CSc1c(-c2cc(Cl)ccc2O)c2cc(C(F)(F)F)ccc2[nH]c1=O.
What is the InChIKey of 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
The InChIKey is WEHDDBQMVJPZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N3O3S/c32-21-7-9-27(40)25(18-21)28-24-17-20(31(33,34)35)6-8-26(24)36-30(41)29(28)42-19-23(39)5-4-12-37-15-10-22(11-16-37)38-13-2-1-3-14-38/h6-9,17-18,22,40H,1-5,10-16,19H2,(H,36,41).
What are the key properties of 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one?
4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one has a molecular weight of 622.15 g/mol, XLogP of 6.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-hydroxyphenyl)-3-[2-oxo-5-(4-piperidin-1-ylpiperidin-1-yl)pentyl]sulfanyl-6-(trifluoromethyl)-1H-quinolin-2-one is sourced from PubChem (CID 11227392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).