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

C26H31F3N3O4Si+ — CID 123872514

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

1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 123872514) has the molecular formula C26H31F3N3O4Si+ and a molecular weight of 534.63 g/mol. Its IUPAC name is 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 Name: 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
• PubChem CID: 123872514
• Molecular Formula: C26H31F3N3O4Si+
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
• SMILES: C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(-c2ccc(OCC3(C(=O)O)CC3)cc2)nc1
• InChI: InChI=1S/C26H30F3N3O4Si/c1-37(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/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,33,34)/p+1
• InChIKey: ZFZQGVMGDRVZEZ-UHFFFAOYSA-O
• XLogP: 5.61
• TPSA: 88.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of 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 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 123872514) is 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 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 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is 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 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 ZFZQGVMGDRVZEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30F3N3O4Si/c1-37(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/h4-9,14-15H,10-13,16-17H2,1-3H3,(H,33,34)/p+1.

What are the key properties of 1-[[4-[5-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]-2-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?

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 534.63 g/mol, XLogP of 5.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 123872514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).