methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C53H64F6N6O8Si2+2 — CID 160938772

IUPACmethyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(COc2ccc(-c3ccc(-c4[nH]c(C(F)(F)F)c[n+]4COCC[Si](C)(C)C)cn3)cc2)CC1.C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(-c2ccc(OCC3(C(=O)O)CC3)cc2)nc1
InChIInChI=1S/C27H32F3N3O4Si.C26H30F3N3O4Si/c1-35-25(34)26(11-12-26)17-37-21-8-5-19(6-9-21)22-10-7-20(15-31-22)24-32-23(27(28,29)30)16-33(24)18-36-13-14-38(2,3)4;1-37(2,3)13-12-35-17-32-15-22(26(27,28)29)31-23(32)19-6-9-21(30-14-19)18-4-7-20(8-5-18)36-16-25(10-11-25)24(33)34/h5-10,15-16H,11-14,17-18H2,1-4H3;4-9,14-15H,10-13,16-17H2,1-3H3,(H,33,34)/p+2
InChIKeyHZFYKCBKMSWEIM-UHFFFAOYSA-P
MW1083.29 g/mol
LogP11.30
Rot. Bonds22

About methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 160938772) has the molecular formula C53H64F6N6O8Si2+2 and a molecular weight of 1083.29 g/mol. Its IUPAC name is methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namemethyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID160938772
Molecular FormulaC53H64F6N6O8Si2+2
Molecular Weight1083.29 g/mol
Exact Mass1082.42
IUPAC Namemethyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCOC(=O)C1(COc2ccc(-c3ccc(-c4[nH]c(C(F)(F)F)c[n+]4COCC[Si](C)(C)C)cn3)cc2)CC1.C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(-c2ccc(OCC3(C(=O)O)CC3)cc2)nc1
InChIInChI=1S/C27H32F3N3O4Si.C26H30F3N3O4Si/c1-35-25(34)26(11-12-26)17-37-21-8-5-19(6-9-21)22-10-7-20(15-31-22)24-32-23(27(28,29)30)16-33(24)18-36-13-14-38(2,3)4;1-37(2,3)13-12-35-17-32-15-22(26(27,28)29)31-23(32)19-6-9-21(30-14-19)18-4-7-20(8-5-18)36-16-25(10-11-25)24(33)34/h5-10,15-16H,11-14,17-18H2,1-4H3;4-9,14-15H,10-13,16-17H2,1-3H3,(H,33,34)/p+2
InChIKeyHZFYKCBKMSWEIM-UHFFFAOYSA-P
XLogP11.30
TPSA165.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.29
LogP ≤ 511.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[[5-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-3-yl]pyridin-2-yl]oxymethyl]butanoic acid
CID 68053926
2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclopropyl]-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]propanoic acid
CID 57383961
2,2-dimethyl-3-(4-{5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-pyridin-2-yl}phenoxy)propanoic acid
CID 57410854
2,2-dimethyl-3-(4-{5-[5-(2,2,2-trifluoro-1,1-dimethylethyl)-1H-imidazol-2-yl]pyridin-2-yl}phenoxy)propanoic acid
CID 57410855
2,2-dimethyl-3-[4-[4-methyl-5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]propanoic acid
CID 57410856
2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
CID 57410857
3-[4-[5-[5-(3,3-difluorocyclobutyl)-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]-2,2-dimethylpropanoic acid
CID 57410982
2,2-dimethyl-3-({4-methyl-6'-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3,3'-bipyridin-6-yl}oxy)propanoic acid
CID 67975246
2,2-dimethyl-3-[4-[5-[5-[1-(trifluoromethyl)cyclobutyl]-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]propanoic acid
CID 67975258
3-[2-fluoro-4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]-2,2-dimethylpropanoic acid
CID 67975266
2-ethyl-2-[[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-2-yl]phenoxy]methyl]butanoic acid
CID 67975288
3-[4-[5-(5-ethyl-1H-imidazol-2-yl)-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
CID 67975321

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 160938772) is methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is COC(=O)C1(COc2ccc(-c3ccc(-c4[nH]c(C(F)(F)F)c[n+]4COCC[Si](C)(C)C)cn3)cc2)CC1.C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(-c2ccc(OCC3(C(=O)O)CC3)cc2)nc1.
What is the InChIKey of methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HZFYKCBKMSWEIM-UHFFFAOYSA-P. The full InChI is InChI=1S/C27H32F3N3O4Si.C26H30F3N3O4Si/c1-35-25(34)26(11-12-26)17-37-21-8-5-19(6-9-21)22-10-7-20(15-31-22)24-32-23(27(28,29)30)16-33(24)18-36-13-14-38(2,3)4;1-37(2,3)13-12-35-17-32-15-22(26(27,28)29)31-23(32)19-6-9-21(30-14-19)18-4-7-20(8-5-18)36-16-25(10-11-25)24(33)34/h5-10,15-16H,11-14,17-18H2,1-4H3;4-9,14-15H,10-13,16-17H2,1-3H3,(H,33,34)/p+2.
What are the key properties of methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 1083.29 g/mol, XLogP of 11.30, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylate;1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160938772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).