About tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 90007760) has the molecular formula C29H35F3N6O4
and a molecular weight of 588.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 90007760 |
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| Molecular Formula | C29H35F3N6O4 |
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| Molecular Weight | 588.63 g/mol |
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| Exact Mass | 588.27 |
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| IUPAC Name | tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate |
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| SMILES | COC(=O)CC(Cc1ccccc1)c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F |
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| InChI | InChI=1S/C29H35F3N6O4/c1-28(2,3)42-27(40)37-12-10-22(11-13-37)38-18-21(16-34-38)35-26-33-17-23(29(30,31)32)25(36-26)20(15-24(39)41-4)14-19-8-6-5-7-9-19/h5-9,16-18,20,22H,10-15H2,1-4H3,(H,33,35,36) |
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| InChIKey | XVWXERMEERIECZ-UHFFFAOYSA-N |
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| XLogP | 5.90 |
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| TPSA | 111.47 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 588.63 |
| LogP ≤ 5 | 5.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 90007760) is tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is COC(=O)CC(Cc1ccccc1)c1nc(Nc2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ncc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XVWXERMEERIECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O4/c1-28(2,3)42-27(40)37-12-10-22(11-13-37)38-18-21(16-34-38)35-26-33-17-23(29(30,31)32)25(36-26)20(15-24(39)41-4)14-19-8-6-5-7-9-19/h5-9,16-18,20,22H,10-15H2,1-4H3,(H,33,35,36).
What are the key properties of tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 588.63 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-(4-methoxy-4-oxo-1-phenylbutan-2-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90007760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).