About 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid
1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (PubChem CID 44816814) has the molecular formula C29H24F4N4O4
and a molecular weight of 568.53 g/mol. Its IUPAC name is 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
Molecular Properties
| Compound Name | 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid |
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| PubChem CID | 44816814 |
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| Molecular Formula | C29H24F4N4O4 |
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| Molecular Weight | 568.53 g/mol |
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| Exact Mass | 568.17 |
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| IUPAC Name | 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid |
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| SMILES | O=C(O)C1CCN(c2nccc(-c3cc(F)ccc3OCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)CC1 |
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| InChI | InChI=1S/C29H24F4N4O4/c30-21-4-7-25(23(15-21)24-9-12-34-28(36-24)37-13-10-19(11-14-37)27(38)39)40-17-18-1-5-22(6-2-18)41-26-8-3-20(16-35-26)29(31,32)33/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,38,39) |
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| InChIKey | FJPBBRNPJGQSLJ-UHFFFAOYSA-N |
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| XLogP | 6.37 |
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| TPSA | 97.67 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.53 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid (CID 44816814) is 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nccc(-c3cc(F)ccc3OCc3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)n2)CC1.
What is the InChIKey of 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is FJPBBRNPJGQSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O4/c30-21-4-7-25(23(15-21)24-9-12-34-28(36-24)37-13-10-19(11-14-37)27(38)39)40-17-18-1-5-22(6-2-18)41-26-8-3-20(16-35-26)29(31,32)33/h1-9,12,15-16,19H,10-11,13-14,17H2,(H,38,39).
What are the key properties of 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid?
1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 568.53 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-fluoro-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methoxy]phenyl]pyrimidin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 44816814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).