2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

C47H54F6N8O9Si — CID 159442219

IUPAC2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C27H35F3N4O5Si.C20H19F3N4O4/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(4,5)6;1-19(2,17(28)29)10-30-15-8-7-14(9-24-15)12-3-5-13(6-4-12)16-25-18(27-26-16)31-11-20(21,22)23/h7-12,15H,13-14,16-18H2,1-6H3;3-9H,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyLSHUZBPTVFODKQ-UHFFFAOYSA-N
MW1017.07 g/mol
LogP9.80
Rot. Bonds21

About 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate

2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (PubChem CID 159442219) has the molecular formula C47H54F6N8O9Si and a molecular weight of 1017.07 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
PubChem CID159442219
Molecular FormulaC47H54F6N8O9Si
Molecular Weight1017.07 g/mol
Exact Mass1016.37
IUPAC Name2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1
InChIInChI=1S/C27H35F3N4O5Si.C20H19F3N4O4/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(4,5)6;1-19(2,17(28)29)10-30-15-8-7-14(9-24-15)12-3-5-13(6-4-12)16-25-18(27-26-16)31-11-20(21,22)23/h7-12,15H,13-14,16-18H2,1-6H3;3-9H,10-11H2,1-2H3,(H,28,29)(H,25,26,27)
InChIKeyLSHUZBPTVFODKQ-UHFFFAOYSA-N
XLogP9.80
TPSA207.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001017.07
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate with MolForge

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Launch Full Analysis

Related Compounds

US10308636, Example 57
CID 118030554
US10308636, Example 74
CID 123781429
US10308636, Example 109
CID 118030525
US10308636, Example 110
CID 118030585
US10308636, Example 75
CID 123178584
US10308636, Example 77
CID 123407016
US10308636, Example 72
CID 123607257
3-[[5-[3-fluoro-4-(3-propan-2-yloxy-1H-1,2,4-triazol-5-yl)phenyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 72543751
3-[[5-[4-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020612
sodium;2,2-dimethyl-3-[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]pyridin-2-yl]oxypropanoate
CID 118020730
2,2-dimethyl-3-[5-[4-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]phenyl]pyridin-2-yl]oxypropanoic acid
CID 118020731
3-[[5-[4-[3-(2,4-difluorophenoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118020741

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate (CID 159442219) is 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n[nH]3)cc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(OCC(F)(F)F)n(COCC[Si](C)(C)C)n3)cc2)cn1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is LSHUZBPTVFODKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O5Si.C20H19F3N4O4/c1-26(2,24(35)36-3)16-38-22-12-11-21(15-31-22)19-7-9-20(10-8-19)23-32-25(39-17-27(28,29)30)34(33-23)18-37-13-14-40(4,5)6;1-19(2,17(28)29)10-30-15-8-7-14(9-24-15)12-3-5-13(6-4-12)16-25-18(27-26-16)31-11-20(21,22)23/h7-12,15H,13-14,16-18H2,1-6H3;3-9H,10-11H2,1-2H3,(H,28,29)(H,25,26,27).
What are the key properties of 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate?
2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 1017.07 g/mol, XLogP of 9.80, 21 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[4-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]phenyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[4-[5-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]phenyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 159442219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).