About benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67599219) has the molecular formula C35H33F3N6O3
and a molecular weight of 642.68 g/mol. Its IUPAC name is benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate |
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| PubChem CID | 67599219 |
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| Molecular Formula | C35H33F3N6O3 |
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| Molecular Weight | 642.68 g/mol |
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| Exact Mass | 642.26 |
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| IUPAC Name | benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate |
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| SMILES | COc1ccc(CNc2nccc(C3CN(C(=O)OCc4ccccc4)CCC3c3nccn3-c3cccc(C(F)(F)F)c3)n2)cc1 |
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| InChI | InChI=1S/C35H33F3N6O3/c1-46-28-12-10-24(11-13-28)21-41-33-40-16-14-31(42-33)30-22-43(34(45)47-23-25-6-3-2-4-7-25)18-15-29(30)32-39-17-19-44(32)27-9-5-8-26(20-27)35(36,37)38/h2-14,16-17,19-20,29-30H,15,18,21-23H2,1H3,(H,40,41,42) |
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| InChIKey | YDHIEZRNFSDJKO-UHFFFAOYSA-N |
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| XLogP | 7.21 |
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| TPSA | 94.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.68 |
| LogP ≤ 5 | 7.21 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 67599219) is benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc(C3CN(C(=O)OCc4ccccc4)CCC3c3nccn3-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YDHIEZRNFSDJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-46-28-12-10-24(11-13-28)21-41-33-40-16-14-31(42-33)30-22-43(34(45)47-23-25-6-3-2-4-7-25)18-15-29(30)32-39-17-19-44(32)27-9-5-8-26(20-27)35(36,37)38/h2-14,16-17,19-20,29-30H,15,18,21-23H2,1H3,(H,40,41,42).
What are the key properties of benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67599219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).