ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

C30H37F4N3O4Si — CID 86698178

IUPACethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C)c(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c3)cn2)CCC1
InChIInChI=1S/C30H37F4N3O4Si/c1-6-40-28(38)29(10-7-11-29)18-41-26-14-20(2)23(16-35-26)21-8-9-22(24(31)15-21)27-36-25(30(32,33)34)17-37(27)19-39-12-13-42(3,4)5/h8-9,14-17H,6-7,10-13,18-19H2,1-5H3
InChIKeyFYMXFVGDGULPLA-UHFFFAOYSA-N
MW607.72 g/mol
LogP7.50
Rot. Bonds12

About ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (PubChem CID 86698178) has the molecular formula C30H37F4N3O4Si and a molecular weight of 607.72 g/mol. Its IUPAC name is ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
PubChem CID86698178
Molecular FormulaC30H37F4N3O4Si
Molecular Weight607.72 g/mol
Exact Mass607.25
IUPAC Nameethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C)c(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c3)cn2)CCC1
InChIInChI=1S/C30H37F4N3O4Si/c1-6-40-28(38)29(10-7-11-29)18-41-26-14-20(2)23(16-35-26)21-8-9-22(24(31)15-21)27-36-25(30(32,33)34)17-37(27)19-39-12-13-42(3,4)5/h8-9,14-17H,6-7,10-13,18-19H2,1-5H3
InChIKeyFYMXFVGDGULPLA-UHFFFAOYSA-N
XLogP7.50
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.72
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (CID 86698178) is ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is CCOC(=O)C1(COc2cc(C)c(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)c(F)c3)cn2)CCC1.
What is the InChIKey of ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The InChIKey is FYMXFVGDGULPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F4N3O4Si/c1-6-40-28(38)29(10-7-11-29)18-41-26-14-20(2)23(16-35-26)21-8-9-22(24(31)15-21)27-36-25(30(32,33)34)17-37(27)19-39-12-13-42(3,4)5/h8-9,14-17H,6-7,10-13,18-19H2,1-5H3.
What are the key properties of ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate has a molecular weight of 607.72 g/mol, XLogP of 7.50, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-[3-fluoro-4-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 86698178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).