ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate

C28H34F3N3O4Si — CID 140741453

IUPACethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(COc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)cn3)cc2)CC1
InChIInChI=1S/C28H34F3N3O4Si/c1-5-37-26(35)27(12-13-27)18-38-22-9-6-20(7-10-22)23-11-8-21(16-32-23)25-33-24(28(29,30)31)17-34(25)19-36-14-15-39(2,3)4/h6-11,16-17H,5,12-15,18-19H2,1-4H3
InChIKeyJNTPIFXIOQLCJT-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.67
Rot. Bonds12

About ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate

ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate (PubChem CID 140741453) has the molecular formula C28H34F3N3O4Si and a molecular weight of 561.68 g/mol. Its IUPAC name is ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate
PubChem CID140741453
Molecular FormulaC28H34F3N3O4Si
Molecular Weight561.68 g/mol
Exact Mass561.23
IUPAC Nameethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(COc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)cn3)cc2)CC1
InChIInChI=1S/C28H34F3N3O4Si/c1-5-37-26(35)27(12-13-27)18-38-22-9-6-20(7-10-22)23-11-8-21(16-32-23)25-33-24(28(29,30)31)17-34(25)19-36-14-15-39(2,3)4/h6-11,16-17H,5,12-15,18-19H2,1-4H3
InChIKeyJNTPIFXIOQLCJT-UHFFFAOYSA-N
XLogP6.67
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.67
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-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate (CID 140741453) is ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate is CCOC(=O)C1(COc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)cn3)cc2)CC1.
What is the InChIKey of ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate?
The InChIKey is JNTPIFXIOQLCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O4Si/c1-5-37-26(35)27(12-13-27)18-38-22-9-6-20(7-10-22)23-11-8-21(16-32-23)25-33-24(28(29,30)31)17-34(25)19-36-14-15-39(2,3)4/h6-11,16-17H,5,12-15,18-19H2,1-4H3.
What are the key properties of ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate?
ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate has a molecular weight of 561.68 g/mol, XLogP of 6.67, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 140741453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).