benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate

C29H36F3N3O3Si — CID 22969470

IUPACbenzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C(F)(F)F)c2)nc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H36F3N3O3Si/c1-39(2,3)17-16-37-21-35-19-26(24-10-7-11-25(18-24)29(30,31)32)33-27(35)23-12-14-34(15-13-23)28(36)38-20-22-8-5-4-6-9-22/h4-11,18-19,23H,12-17,20-21H2,1-3H3
InChIKeyALBDZTJVKVETHO-UHFFFAOYSA-N
MW559.71 g/mol
LogP7.40
Rot. Bonds9

About benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 22969470) has the molecular formula C29H36F3N3O3Si and a molecular weight of 559.71 g/mol. Its IUPAC name is benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID22969470
Molecular FormulaC29H36F3N3O3Si
Molecular Weight559.71 g/mol
Exact Mass559.25
IUPAC Namebenzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESC[Si](C)(C)CCOCn1cc(-c2cccc(C(F)(F)F)c2)nc1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H36F3N3O3Si/c1-39(2,3)17-16-37-21-35-19-26(24-10-7-11-25(18-24)29(30,31)32)33-27(35)23-12-14-34(15-13-23)28(36)38-20-22-8-5-4-6-9-22/h4-11,18-19,23H,12-17,20-21H2,1-3H3
InChIKeyALBDZTJVKVETHO-UHFFFAOYSA-N
XLogP7.40
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 22969470) is benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate is C[Si](C)(C)CCOCn1cc(-c2cccc(C(F)(F)F)c2)nc1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ALBDZTJVKVETHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3Si/c1-39(2,3)17-16-37-21-35-19-26(24-10-7-11-25(18-24)29(30,31)32)33-27(35)23-12-14-34(15-13-23)28(36)38-20-22-8-5-4-6-9-22/h4-11,18-19,23H,12-17,20-21H2,1-3H3.
What are the key properties of benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[3-(trifluoromethyl)phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 22969470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).