ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

C29H36ClF3N4O4Si — CID 86698180

IUPACethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C)c(-c3cnc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)c(Cl)c3)cn2)CCC1
InChIInChI=1S/C29H36ClF3N4O4Si/c1-6-40-27(38)28(8-7-9-28)17-41-24-12-19(2)21(15-34-24)20-13-22(30)25(35-14-20)26-36-23(29(31,32)33)16-37(26)18-39-10-11-42(3,4)5/h12-16H,6-11,17-18H2,1-5H3
InChIKeyYFMIDHRUFYKXMU-UHFFFAOYSA-N
MW625.16 g/mol
LogP7.41
Rot. Bonds12

About ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate

ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (PubChem CID 86698180) has the molecular formula C29H36ClF3N4O4Si and a molecular weight of 625.16 g/mol. Its IUPAC name is ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
PubChem CID86698180
Molecular FormulaC29H36ClF3N4O4Si
Molecular Weight625.16 g/mol
Exact Mass624.21
IUPAC Nameethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COc2cc(C)c(-c3cnc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)c(Cl)c3)cn2)CCC1
InChIInChI=1S/C29H36ClF3N4O4Si/c1-6-40-27(38)28(8-7-9-28)17-41-24-12-19(2)21(15-34-24)20-13-22(30)25(35-14-20)26-36-23(29(31,32)33)16-37(26)18-39-10-11-42(3,4)5/h12-16H,6-11,17-18H2,1-5H3
InChIKeyYFMIDHRUFYKXMU-UHFFFAOYSA-N
XLogP7.41
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.16
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

1-{[(5-{3-chloro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]methyl}cyclobutanecarboxylic acid
CID 57411331
2-ethyl-2-[[5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxymethyl]butanoic acid
CID 68053926
3-[5-[5-chloro-6-[5-(1,1,2,2,2-pentafluoroethyl)-1H-imidazol-2-yl]pyridin-3-yl]-4-methylpyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 88574066
1-[({4-methyl-6'-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3,3'-bipyridin-6-yl}oxy)methyl]cyclobutanecarboxylic acid
CID 67975289
1-[({5'-chloro-4-methyl-6'-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3,3'-bipyridin-6-yl}oxy)methyl]cyclobutanecarboxylic acid
CID 68053978
1-[[5-[5-fluoro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]-4-methylpyridin-2-yl]oxymethyl]cyclobutane-1-carboxylic acid
CID 68053982
2,2-dimethyl-3-[4-methyl-5-[6-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxypropanoic acid
CID 89831316
3-[5-[5-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]-4-methylpyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 89831440
2-ethyl-2-[[4-methyl-5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxymethyl]butanoic acid
CID 89831450
1-[[5-[5-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]-4-methylpyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 89831459
3-[5-[5-chloro-6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxy-2,2-dimethylpropanoic acid
CID 89831461
US10308636, Example 47-1
CID 123383767

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate (CID 86698180) is ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is CCOC(=O)C1(COc2cc(C)c(-c3cnc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)c(Cl)c3)cn2)CCC1.
What is the InChIKey of ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
The InChIKey is YFMIDHRUFYKXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF3N4O4Si/c1-6-40-27(38)28(8-7-9-28)17-41-24-12-19(2)21(15-34-24)20-13-22(30)25(35-14-20)26-36-23(29(31,32)33)16-37(26)18-39-10-11-42(3,4)5/h12-16H,6-11,17-18H2,1-5H3.
What are the key properties of ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate?
ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate has a molecular weight of 625.16 g/mol, XLogP of 7.41, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[5-[5-chloro-6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]-4-methyl-2-pyridinyl]oxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 86698180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).