2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid

C44H48F6N8O7Si — CID 158060264

About 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid

2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid (PubChem CID 158060264) has the molecular formula C44H48F6N8O7Si and a molecular weight of 942.99 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
• PubChem CID: 158060264
• Molecular Formula: C44H48F6N8O7Si
• Molecular Weight: 942.99 g/mol
• Exact Mass: 942.33
• IUPAC Name: 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid
• SMILES: CC(C)(COc1ccc(-c2cnc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)O.CC(C)(COc1ccc(-c2cnc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O
• InChI: InChI=1S/C25H31F3N4O4Si.C19H17F3N4O3/c1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-12-30-20(13-29-19)22-31-21(25(26,27)28)14-32(22)16-35-10-11-37(3,4)5;1-18(2,17(27)28)10-29-12-5-3-11(4-6-12)13-7-24-14(8-23-13)16-25-9-15(26-16)19(20,21)22/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,33,34);3-9H,10H2,1-2H3,(H,25,26)(H,27,28)
• InChIKey: FKOAHVASJHBBGS-UHFFFAOYSA-N
• XLogP: 9.87
• TPSA: 200.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.99
LogP ≤ 5	9.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid (CID 158060264) is 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid is CC(C)(COc1ccc(-c2cnc(-c3nc(C(F)(F)F)cn3COCC[Si](C)(C)C)cn2)cc1)C(=O)O.CC(C)(COc1ccc(-c2cnc(-c3ncc(C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

The InChIKey is FKOAHVASJHBBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4Si.C19H17F3N4O3/c1-24(2,23(33)34)15-36-18-8-6-17(7-9-18)19-12-30-20(13-29-19)22-31-21(25(26,27)28)14-32(22)16-35-10-11-37(3,4)5;1-18(2,17(27)28)10-29-12-5-3-11(4-6-12)13-7-24-14(8-23-13)16-25-9-15(26-16)19(20,21)22/h6-9,12-14H,10-11,15-16H2,1-5H3,(H,33,34);3-9H,10H2,1-2H3,(H,25,26)(H,27,28).

What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid?

2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid has a molecular weight of 942.99 g/mol, XLogP of 9.87, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid;2,2-dimethyl-3-[4-[5-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazin-2-yl]phenoxy]propanoic acid is sourced from PubChem (CID 158060264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).