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

C27H35F5N6O5Si — CID 123320654

IUPACmethyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1
InChIInChI=1S/C27H35F5N6O5Si/c1-17-10-20(42-14-25(2,3)23(39)40-4)33-13-19(17)18-11-34-21(35-12-18)22-36-24(43-15-26(28,29)27(30,31)32)38(37-22)16-41-8-9-44(5,6)7/h10-13H,8-9,14-16H2,1-7H3
InChIKeyJFSLZQKXSIQAPV-UHFFFAOYSA-N
MW646.69 g/mol
LogP5.57
Rot. Bonds14

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

methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate (PubChem CID 123320654) has the molecular formula C27H35F5N6O5Si and a molecular weight of 646.69 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
PubChem CID123320654
Molecular FormulaC27H35F5N6O5Si
Molecular Weight646.69 g/mol
Exact Mass646.24
IUPAC Namemethyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate
SMILESCOC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3nc(OCC(F)(F)C(F)(F)F)n(COCC[Si](C)(C)C)n3)nc2)cn1
InChIInChI=1S/C27H35F5N6O5Si/c1-17-10-20(42-14-25(2,3)23(39)40-4)33-13-19(17)18-11-34-21(35-12-18)22-36-24(43-15-26(28,29)27(30,31)32)38(37-22)16-41-8-9-44(5,6)7/h10-13H,8-9,14-16H2,1-7H3
InChIKeyJFSLZQKXSIQAPV-UHFFFAOYSA-N
XLogP5.57
TPSA123.37 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-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-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate (CID 123320654) is methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate is COC(=O)C(C)(C)COc1cc(C)c(-c2cnc(-c3nc(OCC(F)(F)C(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-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
The InChIKey is JFSLZQKXSIQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F5N6O5Si/c1-17-10-20(42-14-25(2,3)23(39)40-4)33-13-19(17)18-11-34-21(35-12-18)22-36-24(43-15-26(28,29)27(30,31)32)38(37-22)16-41-8-9-44(5,6)7/h10-13H,8-9,14-16H2,1-7H3.
What are the key properties of methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate?
methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate has a molecular weight of 646.69 g/mol, XLogP of 5.57, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-[[4-methyl-5-[2-[5-(2,2,3,3,3-pentafluoropropoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]pyrimidin-5-yl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 123320654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).