About tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate
tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate (PubChem CID 66740166) has the molecular formula C29H34Cl2FN3O3
and a molecular weight of 562.51 g/mol. Its IUPAC name is tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate |
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| PubChem CID | 66740166 |
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| Molecular Formula | C29H34Cl2FN3O3 |
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| Molecular Weight | 562.51 g/mol |
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| Exact Mass | 561.20 |
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| IUPAC Name | tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCC(OCc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)38-27(36)34-14-12-22(13-15-34)37-18-26-33-17-25(35(26)21-9-7-20(32)8-10-21)29(4,5)19-6-11-23(30)24(31)16-19/h6-11,16-17,22H,12-15,18H2,1-5H3 |
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| InChIKey | PXOAXCCWGVVTLZ-UHFFFAOYSA-N |
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| XLogP | 7.56 |
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| TPSA | 56.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.51 |
| LogP ≤ 5 | 7.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate (CID 66740166) is tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ncc(C(C)(C)c3ccc(Cl)c(Cl)c3)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is PXOAXCCWGVVTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2FN3O3/c1-28(2,3)38-27(36)34-14-12-22(13-15-34)37-18-26-33-17-25(35(26)21-9-7-20(32)8-10-21)29(4,5)19-6-11-23(30)24(31)16-19/h6-11,16-17,22H,12-15,18H2,1-5H3.
What are the key properties of tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 562.51 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 66740166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).