methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

C27H36F3N5O5Si — CID 123654337

IUPACmethyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1
InChIInChI=1S/C27H36F3N5O5Si/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)19-8-9-21(31-13-19)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyCBRUHVJVKDWGRC-UHFFFAOYSA-N
MW595.70 g/mol
LogP5.54
Rot. Bonds13

About methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate

methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123654337) has the molecular formula C27H36F3N5O5Si and a molecular weight of 595.70 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
PubChem CID123654337
Molecular FormulaC27H36F3N5O5Si
Molecular Weight595.70 g/mol
Exact Mass595.24
IUPAC Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1
InChIInChI=1S/C27H36F3N5O5Si/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)19-8-9-21(31-13-19)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyCBRUHVJVKDWGRC-UHFFFAOYSA-N
XLogP5.54
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.70
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 123654337) is methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is CBRUHVJVKDWGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O5Si/c1-18-12-22(39-15-26(2,3)24(36)37-4)32-14-20(18)19-8-9-21(31-13-19)23-33-25(40-16-27(28,29)30)35(34-23)17-38-10-11-41(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3.
What are the key properties of methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 595.70 g/mol, XLogP of 5.54, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123654337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).