3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid

C32H35F3N3O4Si+ — CID 123607589

IUPAC3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(C4=CC=[C+]C=C4)n3COCC[Si](C)(C)C)cn2)cc1)C(=O)O
InChIInChI=1S/C32H34F3N3O4Si/c1-31(2,30(39)40)20-42-25-14-11-22(12-15-25)26-16-13-24(19-36-26)29-37-28(32(33,34)35)27(23-9-7-6-8-10-23)38(29)21-41-17-18-43(3,4)5/h7-16,19H,17-18,20-21H2,1-5H3/p+1
InChIKeyJSRLILTYEWAFSQ-UHFFFAOYSA-O
MW610.73 g/mol
LogP7.75
Rot. Bonds12

About 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid

3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (PubChem CID 123607589) has the molecular formula C32H35F3N3O4Si+ and a molecular weight of 610.73 g/mol. Its IUPAC name is 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
PubChem CID123607589
Molecular FormulaC32H35F3N3O4Si+
Molecular Weight610.73 g/mol
Exact Mass610.23
IUPAC Name3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid
SMILESCC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(C4=CC=[C+]C=C4)n3COCC[Si](C)(C)C)cn2)cc1)C(=O)O
InChIInChI=1S/C32H34F3N3O4Si/c1-31(2,30(39)40)20-42-25-14-11-22(12-15-25)26-16-13-24(19-36-26)29-37-28(32(33,34)35)27(23-9-7-6-8-10-23)38(29)21-41-17-18-43(3,4)5/h7-16,19H,17-18,20-21H2,1-5H3/p+1
InChIKeyJSRLILTYEWAFSQ-UHFFFAOYSA-O
XLogP7.75
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

(E)-4-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hex-4-enoic acid
CID 126752344
(R)-3-methyl-6-(2-((5-methyl-2-(4-(trifluoromethoxy)phenyl)-1H-imidazol-1-yl)methyl)phenoxy)hexanoic acid
CID 126752361
8-(2-Fluoro-benzyl)-2-(4-methoxy-phenyl)-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-5-oxo-5,8-dihydro-imidazo[1,2-a]pyrimidine-6-carboxylic acid ethyl ester
CID 44309582
(3R)-6-[2-[[2-[4-(difluoromethoxy)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 126752347
(3R)-3-methyl-6-[2-[[2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 132017744
6-[4-(Difluoromethoxy)phenyl]-3-(4-propan-2-yloxyphenyl)imidazo[1,2-a]pyridine
CID 134179613
GPR40 agonist 5
CID 156013404
3-[(5-{3-fluoro-4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}-4-methylpyridin-2-yl)oxy]-2,2-dimethylpropanoic acid
CID 57411100
3-Methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
3-Methyl-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752418
8-(2-Fluoro-benzyl)-2-(4-methoxy-phenyl)-3-{[methyl-(2-pyridin-2-yl-ethyl)-amino]-methyl}-5-oxo-5,8-dihydro-imidazo[1,2-a]pyrimidine-6-carboxylic acid 1-ethyl-propyl ester
CID 44309525
3-[4-[[2-[4-(Trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-6-yl]methoxy]phenyl]hex-4-ynoic acid
CID 156014759

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid (CID 123607589) is 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is CC(C)(COc1ccc(-c2ccc(-c3nc(C(F)(F)F)c(C4=CC=[C+]C=C4)n3COCC[Si](C)(C)C)cn2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
The InChIKey is JSRLILTYEWAFSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H34F3N3O4Si/c1-31(2,30(39)40)20-42-25-14-11-22(12-15-25)26-16-13-24(19-36-26)29-37-28(32(33,34)35)27(23-9-7-6-8-10-23)38(29)21-41-17-18-43(3,4)5/h7-16,19H,17-18,20-21H2,1-5H3/p+1.
What are the key properties of 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid?
3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid has a molecular weight of 610.73 g/mol, XLogP of 7.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-(cyclohexatrienyl)-4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 123607589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).