About tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 18536642) has the molecular formula C32H36FN5O3
and a molecular weight of 557.67 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 18536642 |
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| Molecular Formula | C32H36FN5O3 |
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| Molecular Weight | 557.67 g/mol |
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| Exact Mass | 557.28 |
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| IUPAC Name | tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)cc1 |
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| InChI | InChI=1S/C32H36FN5O3/c1-21(2)22-11-15-25(16-12-22)40-30-34-18-17-26(36-30)29-28(23-9-13-24(33)14-10-23)35-20-38(29)27-8-6-7-19-37(27)31(39)41-32(3,4)5/h9-18,20-21,27H,6-8,19H2,1-5H3 |
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| InChIKey | VRPBMMBCUVSCFR-UHFFFAOYSA-N |
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| XLogP | 7.98 |
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| TPSA | 82.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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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 | 557.67 |
| LogP ≤ 5 | 7.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 18536642) is tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is CC(C)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCCCN3C(=O)OC(C)(C)C)n2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is VRPBMMBCUVSCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O3/c1-21(2)22-11-15-25(16-12-22)40-30-34-18-17-26(36-30)29-28(23-9-13-24(33)14-10-23)35-20-38(29)27-8-6-7-19-37(27)31(39)41-32(3,4)5/h9-18,20-21,27H,6-8,19H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 557.67 g/mol, XLogP of 7.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-(4-propan-2-ylphenoxy)pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18536642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).