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

C28H36F5N5O5Si — CID 123638943

IUPACmethyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cn1
InChIInChI=1S/C28H36F5N5O5Si/c1-18-12-22(42-15-26(2,3)24(39)40-4)35-14-20(18)21-9-8-19(13-34-21)23-36-25(43-16-27(29,30)28(31,32)33)38(37-23)17-41-10-11-44(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyCPLGPWYOIMAUNN-UHFFFAOYSA-N
MW645.70 g/mol
LogP6.18
Rot. Bonds14

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

methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 123638943) has the molecular formula C28H36F5N5O5Si and a molecular weight of 645.70 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
PubChem CID123638943
Molecular FormulaC28H36F5N5O5Si
Molecular Weight645.70 g/mol
Exact Mass645.24
IUPAC Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cn1
InChIInChI=1S/C28H36F5N5O5Si/c1-18-12-22(42-15-26(2,3)24(39)40-4)35-14-20(18)21-9-8-19(13-34-21)23-36-25(43-16-27(29,30)28(31,32)33)38(37-23)17-41-10-11-44(5,6)7/h8-9,12-14H,10-11,15-17H2,1-7H3
InChIKeyCPLGPWYOIMAUNN-UHFFFAOYSA-N
XLogP6.18
TPSA110.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.70
LogP ≤ 56.18
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-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-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 123638943) is methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2ccc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)cn2)cn1.
What is the InChIKey of methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is CPLGPWYOIMAUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F5N5O5Si/c1-18-12-22(42-15-26(2,3)24(39)40-4)35-14-20(18)21-9-8-19(13-34-21)23-36-25(43-16-27(29,30)28(31,32)33)38(37-23)17-41-10-11-44(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-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[4-methyl-5-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 645.70 g/mol, XLogP of 6.18, 14 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-[5-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123638943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).