2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

C47H50F6N6O6 — CID 159092427

About 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate

2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (PubChem CID 159092427) has the molecular formula C47H50F6N6O6 and a molecular weight of 908.94 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
• PubChem CID: 159092427
• Molecular Formula: C47H50F6N6O6
• Molecular Weight: 908.94 g/mol
• Exact Mass: 908.37
• IUPAC Name: 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate
• SMILES: CC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1
• InChI: InChI=1S/C24H26F3N3O3.C23H24F3N3O3/c1-22(2,21(31)32-5)14-33-17-9-6-15(7-10-17)18-11-8-16(12-28-18)20-29-13-19(30-20)23(3,4)24(25,26)27;1-21(2,20(30)31)13-32-16-8-5-14(6-9-16)17-10-7-15(11-27-17)19-28-12-18(29-19)22(3,4)23(24,25)26/h6-13H,14H2,1-5H3,(H,29,30);5-12H,13H2,1-4H3,(H,28,29)(H,30,31)
• InChIKey: KCFRHWPSYCXYCE-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 165.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.94
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

The IUPAC name of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate (CID 159092427) is 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate.

What is the SMILES notation for 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

The canonical SMILES for 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is CC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.COC(=O)C(C)(C)COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1.

What is the InChIKey of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

The InChIKey is KCFRHWPSYCXYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N3O3.C23H24F3N3O3/c1-22(2,21(31)32-5)14-33-17-9-6-15(7-10-17)18-11-8-16(12-28-18)20-29-13-19(30-20)23(3,4)24(25,26)27;1-21(2,20(30)31)13-32-16-8-5-14(6-9-16)17-10-7-15(11-27-17)19-28-12-18(29-19)22(3,4)23(24,25)26/h6-13H,14H2,1-5H3,(H,29,30);5-12H,13H2,1-4H3,(H,28,29)(H,30,31).

What are the key properties of 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate?

2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate has a molecular weight of 908.94 g/mol, XLogP of 11.02, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoate is sourced from PubChem (CID 159092427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).