tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

C31H42F3N3O4Si — CID 86698168

IUPACtert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCc1cc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)ccc1OCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H42F3N3O4Si/c1-21-16-22(11-13-25(21)40-19-30(5,6)28(38)41-29(2,3)4)24-12-10-23(17-35-24)27-36-26(31(32,33)34)18-37(27)20-39-14-15-42(7,8)9/h10-13,16-18H,14-15,19-20H2,1-9H3
InChIKeySDIFTYBSFIKEFT-UHFFFAOYSA-N
MW605.77 g/mol
LogP8.00
Rot. Bonds11

About tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 86698168) has the molecular formula C31H42F3N3O4Si and a molecular weight of 605.77 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
PubChem CID86698168
Molecular FormulaC31H42F3N3O4Si
Molecular Weight605.77 g/mol
Exact Mass605.29
IUPAC Nametert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
SMILESCc1cc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)ccc1OCC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C31H42F3N3O4Si/c1-21-16-22(11-13-25(21)40-19-30(5,6)28(38)41-29(2,3)4)24-12-10-23(17-35-24)27-36-26(31(32,33)34)18-37(27)20-39-14-15-42(7,8)9/h10-13,16-18H,14-15,19-20H2,1-9H3
InChIKeySDIFTYBSFIKEFT-UHFFFAOYSA-N
XLogP8.00
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The IUPAC name of tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 86698168) is tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The canonical SMILES for tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is Cc1cc(-c2ccc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)ccc1OCC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
The InChIKey is SDIFTYBSFIKEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F3N3O4Si/c1-21-16-22(11-13-25(21)40-19-30(5,6)28(38)41-29(2,3)4)24-12-10-23(17-35-24)27-36-26(31(32,33)34)18-37(27)20-39-14-15-42(7,8)9/h10-13,16-18H,14-15,19-20H2,1-9H3.
What are the key properties of tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?
tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 605.77 g/mol, XLogP of 8.00, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-3-[2-methyl-4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 86698168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).