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

C46H48F6N6NaO6+ — CID 159358461

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

sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid) (PubChem CID 159358461) has the molecular formula C46H48F6N6NaO6+ and a molecular weight of 917.90 g/mol. Its IUPAC name is sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid).

Molecular Properties

• Compound Name: sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid)
• PubChem CID: 159358461
• Molecular Formula: C46H48F6N6NaO6+
• Molecular Weight: 917.90 g/mol
• Exact Mass: 917.34
• IUPAC Name: sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid)
• SMILES: CC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.CC(C)(COc1ccc(-c2ccc(-c3ncc(C(C)(C)C(F)(F)F)[nH]3)cn2)cc1)C(=O)O.[Na+]
• InChI: InChI=1S/2C23H24F3N3O3.Na/c2*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;/h2*5-12H,13H2,1-4H3,(H,28,29)(H,30,31);/q;;+1
• InChIKey: FERPQZKLEWVYCN-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 176.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.90
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid) (CID 159358461) is sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid).

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

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

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

The InChIKey is FERPQZKLEWVYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24F3N3O3.Na/c2*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;/h2*5-12H,13H2,1-4H3,(H,28,29)(H,30,31);/q;;+1.

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

sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid) has a molecular weight of 917.90 g/mol, XLogP of 7.94, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium bis(2,2-dimethyl-3-[4-[5-[5-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]propanoic acid) is sourced from PubChem (CID 159358461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).