About benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate
benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate (PubChem CID 22969476) has the molecular formula C31H34F3N3O3Si
and a molecular weight of 581.71 g/mol. Its IUPAC name is benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate.
Molecular Properties
| Compound Name | benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate |
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| PubChem CID | 22969476 |
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| Molecular Formula | C31H34F3N3O3Si |
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| Molecular Weight | 581.71 g/mol |
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| Exact Mass | 581.23 |
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| IUPAC Name | benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate |
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| SMILES | CN(C(=O)OCc1ccccc1)c1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)cn2COCC[Si](C)(C)C)c1 |
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| InChI | InChI=1S/C31H34F3N3O3Si/c1-36(30(38)40-21-23-10-6-5-7-11-23)27-15-9-13-25(19-27)29-35-28(20-37(29)22-39-16-17-41(2,3)4)24-12-8-14-26(18-24)31(32,33)34/h5-15,18-20H,16-17,21-22H2,1-4H3 |
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| InChIKey | RFCOXJZMLCZJSG-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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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 | 10 |
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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 | 581.71 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate?
The IUPAC name of benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate (CID 22969476) is benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate is CN(C(=O)OCc1ccccc1)c1cccc(-c2nc(-c3cccc(C(F)(F)F)c3)cn2COCC[Si](C)(C)C)c1.
What is the InChIKey of benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate?
The InChIKey is RFCOXJZMLCZJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N3O3Si/c1-36(30(38)40-21-23-10-6-5-7-11-23)27-15-9-13-25(19-27)29-35-28(20-37(29)22-39-16-17-41(2,3)4)24-12-8-14-26(18-24)31(32,33)34/h5-15,18-20H,16-17,21-22H2,1-4H3.
What are the key properties of benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate?
benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate has a molecular weight of 581.71 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-methyl-N-[3-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 22969476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).