About 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one (PubChem CID 121448411) has the molecular formula C24H20ClF6N3O3
and a molecular weight of 547.88 g/mol. Its IUPAC name is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one.
Molecular Properties
| Compound Name | 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one |
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| PubChem CID | 121448411 |
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| Molecular Formula | C24H20ClF6N3O3 |
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| Molecular Weight | 547.88 g/mol |
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| Exact Mass | 547.11 |
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| IUPAC Name | 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one |
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| SMILES | Cn1c(N2CCC(F)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O |
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| InChI | InChI=1S/C24H20ClF6N3O3/c1-33-21(34-6-4-14(26)5-7-34)11-20(32-23(33)35)36-12-13-8-18(27)22(19(28)9-13)37-15-2-3-17(25)16(10-15)24(29,30)31/h2-3,8-11,14H,4-7,12H2,1H3 |
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| InChIKey | YJHWHYLLVQUSQC-UHFFFAOYSA-N |
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| XLogP | 6.04 |
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| TPSA | 56.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 547.88 |
| LogP ≤ 5 | 6.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one?
The IUPAC name of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one (CID 121448411) is 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one.
What is the SMILES notation for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one?
The canonical SMILES for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one is Cn1c(N2CCC(F)CC2)cc(OCc2cc(F)c(Oc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)nc1=O.
What is the InChIKey of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one?
The InChIKey is YJHWHYLLVQUSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF6N3O3/c1-33-21(34-6-4-14(26)5-7-34)11-20(32-23(33)35)36-12-13-8-18(27)22(19(28)9-13)37-15-2-3-17(25)16(10-15)24(29,30)31/h2-3,8-11,14H,4-7,12H2,1H3.
What are the key properties of 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one?
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one has a molecular weight of 547.88 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(4-fluoropiperidin-1-yl)-1-methylpyrimidin-2-one is sourced from PubChem (CID 121448411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).