About N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (PubChem CID 58199906) has the molecular formula C26H30F2N4O3S
and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide |
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| PubChem CID | 58199906 |
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| Molecular Formula | C26H30F2N4O3S |
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| Molecular Weight | 516.61 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide |
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| SMILES | CS(=O)(=O)N(Cc1cc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)ccc1F)C1CCNCC1 |
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| InChI | InChI=1S/C26H30F2N4O3S/c1-36(34,35)32(21-9-12-29-13-10-21)17-20-16-19(6-7-22(20)27)24-11-14-30-26(31-24)4-2-3-18-5-8-25(33)23(28)15-18/h5-8,11,14-16,21,29,33H,2-4,9-10,12-13,17H2,1H3 |
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| InChIKey | ZCEUTBAGXKALPP-UHFFFAOYSA-N |
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| XLogP | 3.82 |
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| TPSA | 95.42 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.61 |
| LogP ≤ 5 | 3.82 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The IUPAC name of N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide (CID 58199906) is N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide.
What is the SMILES notation for N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The canonical SMILES for N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is CS(=O)(=O)N(Cc1cc(-c2ccnc(CCCc3ccc(O)c(F)c3)n2)ccc1F)C1CCNCC1.
What is the InChIKey of N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
The InChIKey is ZCEUTBAGXKALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O3S/c1-36(34,35)32(21-9-12-29-13-10-21)17-20-16-19(6-7-22(20)27)24-11-14-30-26(31-24)4-2-3-18-5-8-25(33)23(28)15-18/h5-8,11,14-16,21,29,33H,2-4,9-10,12-13,17H2,1H3.
What are the key properties of N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide?
N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide has a molecular weight of 516.61 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-5-[2-[3-(3-fluoro-4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide is sourced from PubChem (CID 58199906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).