About 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea
1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea (PubChem CID 22049941) has the molecular formula C25H25ClF3N3O3
and a molecular weight of 507.94 g/mol. Its IUPAC name is 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea.
Molecular Properties
| Compound Name | 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea |
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| PubChem CID | 22049941 |
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| Molecular Formula | C25H25ClF3N3O3 |
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| Molecular Weight | 507.94 g/mol |
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| Exact Mass | 507.15 |
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| IUPAC Name | 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea |
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| SMILES | Cc1cc(OCc2ccc(F)cc2CNC(=O)NC(C)(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F |
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| InChI | InChI=1S/C25H25ClF3N3O3/c1-14-10-20(21(26)23(33)32(14)22-18(28)6-5-7-19(22)29)35-13-15-8-9-17(27)11-16(15)12-30-24(34)31-25(2,3)4/h5-11H,12-13H2,1-4H3,(H2,30,31,34) |
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| InChIKey | NTQYQHUHJRWPIH-UHFFFAOYSA-N |
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| XLogP | 5.39 |
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| TPSA | 72.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.94 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea (CID 22049941) is 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea is Cc1cc(OCc2ccc(F)cc2CNC(=O)NC(C)(C)C)c(Cl)c(=O)n1-c1c(F)cccc1F.
What is the InChIKey of 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea?
The InChIKey is NTQYQHUHJRWPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N3O3/c1-14-10-20(21(26)23(33)32(14)22-18(28)6-5-7-19(22)29)35-13-15-8-9-17(27)11-16(15)12-30-24(34)31-25(2,3)4/h5-11H,12-13H2,1-4H3,(H2,30,31,34).
What are the key properties of 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea?
1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea has a molecular weight of 507.94 g/mol, XLogP of 5.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[2-[[3-chloro-1-(2,6-difluorophenyl)-6-methyl-2-oxo-4-pyridinyl]oxymethyl]-5-fluorophenyl]methyl]urea is sourced from PubChem (CID 22049941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).