1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

C27H31ClF3N3O4Si — CID 123471292

About 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid

1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 123471292) has the molecular formula C27H31ClF3N3O4Si and a molecular weight of 582.10 g/mol. Its IUPAC name is 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123471292
• Molecular Formula: C27H31ClF3N3O4Si
• Molecular Weight: 582.10 g/mol
• Exact Mass: 581.17
• IUPAC Name: 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1ccc(-c2ncc(C(OCC[Si](C)(C)C)C(F)(F)F)[nH]2)c(Cl)c1
• InChI: InChI=1S/C27H31ClF3N3O4Si/c1-16-11-22(38-15-26(7-8-26)25(35)36)32-13-19(16)17-5-6-18(20(28)12-17)24-33-14-21(34-24)23(27(29,30)31)37-9-10-39(2,3)4/h5-6,11-14,23H,7-10,15H2,1-4H3,(H,33,34)(H,35,36)
• InChIKey: CEDWODNYHWHTOT-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.10
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 123471292) is 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is Cc1cc(OCC2(C(=O)O)CC2)ncc1-c1ccc(-c2ncc(C(OCC[Si](C)(C)C)C(F)(F)F)[nH]2)c(Cl)c1.

What is the InChIKey of 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

The InChIKey is CEDWODNYHWHTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O4Si/c1-16-11-22(38-15-26(7-8-26)25(35)36)32-13-19(16)17-5-6-18(20(28)12-17)24-33-14-21(34-24)23(27(29,30)31)37-9-10-39(2,3)4/h5-6,11-14,23H,7-10,15H2,1-4H3,(H,33,34)(H,35,36).

What are the key properties of 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?

1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 582.10 g/mol, XLogP of 7.30, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-chloro-4-[5-[2,2,2-trifluoro-1-(2-trimethylsilylethoxy)ethyl]-1H-imidazol-2-yl]phenyl]-4-methyl-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123471292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).