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

C49H62F6N10O8Si2 — CID 158045899

IUPAC2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1
InChIInChI=1S/C25H32F3N5O4Si.C24H30F3N5O4Si/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6;1-23(2,22(33)34)14-36-19-9-7-17(13-29-19)16-6-8-18(28-12-16)20-30-21(24(25,26)27)31-32(20)15-35-10-11-37(3,4)5/h7-10,13-14H,11-12,15-16H2,1-6H3;6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34)
InChIKeyFIXGZABYJZGNLU-UHFFFAOYSA-N
MW1089.26 g/mol
LogP10.53
Rot. Bonds22

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

2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (PubChem CID 158045899) has the molecular formula C49H62F6N10O8Si2 and a molecular weight of 1089.26 g/mol. Its IUPAC name is 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
PubChem CID158045899
Molecular FormulaC49H62F6N10O8Si2
Molecular Weight1089.26 g/mol
Exact Mass1088.42
IUPAC Name2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1
InChIInChI=1S/C25H32F3N5O4Si.C24H30F3N5O4Si/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6;1-23(2,22(33)34)14-36-19-9-7-17(13-29-19)16-6-8-18(28-12-16)20-30-21(24(25,26)27)31-32(20)15-35-10-11-37(3,4)5/h7-10,13-14H,11-12,15-16H2,1-6H3;6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34)
InChIKeyFIXGZABYJZGNLU-UHFFFAOYSA-N
XLogP10.53
TPSA213.50 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001089.26
LogP ≤ 510.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate with MolForge

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Related Compounds

US10308636, Example 74
CID 123781429
US10308636, Example 77
CID 123407016
2,2-dimethyl-3-({4-methyl-6'-[4-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-2-yl]-3,3'-bipyridin-6-yl}oxy)propanoic acid
CID 67973255
1-[({4-methyl-6'-[4-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-2-yl]-3,3'-bipyridin-6-yl}oxy)methyl]-cyclobutanecarboxylic acid
CID 67975304
methyl 2,2-dimethyl-3-({4-methyl-6'-[4-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-2-yl]-3,3'-bipyridin-6-yl}oxy)propanoate
CID 67975318
2,2-dimethyl-3-[5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-3-yl]pyridin-2-yl]oxypropanoic acid
CID 118030515
Methyl 2,2-dimethyl-3-[[4-methyl-5-[6-[5-(2,2,2-trifluoroethoxy)-1-[2-(trimethyl-lambda4-sulfanyl)ethoxymethyl]-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate
CID 118030578
3-[[5-[6-[3-(2,2-difluoroethoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118030579
3-[[5-[6-[3-(4-fluorophenoxy)-1H-1,2,4-triazol-5-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxy]-2,2-dimethylpropanoic acid
CID 118030600
2,2-dimethyl-3-[4-methyl-5-[6-[3-(2,2,3,3,3-pentafluoropropoxy)-1H-1,2,4-triazol-5-yl]pyridin-3-yl]pyridin-2-yl]oxypropanoic acid
CID 118030652
2,2-dimethyl-3-[4-methyl-5-[6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyridin-3-yl]pyridin-2-yl]oxypropanoic acid
CID 118030661
2,2-dimethyl-3-[4-methyl-5-[6-[3-(2,2,2-trifluoroethoxy)-1H-1,2,4-triazol-5-yl]pyridin-3-yl]pyridin-2-yl]oxypropanoic acid
CID 118134662

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The IUPAC name of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate (CID 158045899) is 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate.
What is the SMILES notation for 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The canonical SMILES for 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3nc(C(F)(F)F)nn3COCC[Si](C)(C)C)nc2)cn1.
What is the InChIKey of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
The InChIKey is FIXGZABYJZGNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O4Si.C24H30F3N5O4Si/c1-24(2,23(34)35-3)15-37-20-10-8-18(14-30-20)17-7-9-19(29-13-17)21-31-22(25(26,27)28)32-33(21)16-36-11-12-38(4,5)6;1-23(2,22(33)34)14-36-19-9-7-17(13-29-19)16-6-8-18(28-12-16)20-30-21(24(25,26)27)31-32(20)15-35-10-11-37(3,4)5/h7-10,13-14H,11-12,15-16H2,1-6H3;6-9,12-13H,10-11,14-15H2,1-5H3,(H,33,34).
What are the key properties of 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate?
2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate has a molecular weight of 1089.26 g/mol, XLogP of 10.53, 22 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoic acid;methyl 2,2-dimethyl-3-[[5-[6-[5-(trifluoromethyl)-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazol-3-yl]-3-pyridinyl]-2-pyridinyl]oxy]propanoate is sourced from PubChem (CID 158045899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).