About tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate
tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (PubChem CID 18536656) has the molecular formula C30H29F4N5O3
and a molecular weight of 583.59 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate |
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| PubChem CID | 18536656 |
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| Molecular Formula | C30H29F4N5O3 |
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| Molecular Weight | 583.59 g/mol |
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| Exact Mass | 583.22 |
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| IUPAC Name | tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCCCC1n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(C(F)(F)F)cc2)n1 |
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| InChI | InChI=1S/C30H29F4N5O3/c1-29(2,3)42-28(40)38-17-5-4-6-24(38)39-18-36-25(19-7-11-21(31)12-8-19)26(39)23-15-16-35-27(37-23)41-22-13-9-20(10-14-22)30(32,33)34/h7-16,18,24H,4-6,17H2,1-3H3 |
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| InChIKey | YFJHSQJUPUATJK-UHFFFAOYSA-N |
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| XLogP | 7.88 |
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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 | 5 |
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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 | 583.59 |
| LogP ≤ 5 | 7.88 |
| 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-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate (CID 18536656) is tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is YFJHSQJUPUATJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F4N5O3/c1-29(2,3)42-28(40)38-17-5-4-6-24(38)39-18-36-25(19-7-11-21(31)12-8-19)26(39)23-15-16-35-27(37-23)41-22-13-9-20(10-14-22)30(32,33)34/h7-16,18,24H,4-6,17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 2-[4-(4-fluorophenyl)-5-[2-[4-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 583.59 g/mol, XLogP of 7.88, 5 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-(trifluoromethyl)phenoxy]pyrimidin-4-yl]imidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18536656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).