2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid

C32H24F6N2O3 — CID 87239339

About 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid

2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid (PubChem CID 87239339) has the molecular formula C32H24F6N2O3 and a molecular weight of 598.54 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid
• PubChem CID: 87239339
• Molecular Formula: C32H24F6N2O3
• Molecular Weight: 598.54 g/mol
• Exact Mass: 598.17
• IUPAC Name: 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid
• SMILES: CC(C)(C(=O)O)c1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc1
• InChI: InChI=1S/C32H24F6N2O3/c1-31(2,30(41)42)20-11-9-18(10-12-20)17-43-22-6-3-5-19(13-22)29-23-7-4-8-25(32(36,37)38)28(23)39-40(29)16-24-26(34)14-21(33)15-27(24)35/h3-15H,16-17H2,1-2H3,(H,41,42)
• InChIKey: YBRPOFMEUSWDBL-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.54
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid?

The IUPAC name of 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid (CID 87239339) is 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid?

The canonical SMILES for 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid is CC(C)(C(=O)O)c1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)cc1.

What is the InChIKey of 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid?

The InChIKey is YBRPOFMEUSWDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F6N2O3/c1-31(2,30(41)42)20-11-9-18(10-12-20)17-43-22-6-3-5-19(13-22)29-23-7-4-8-25(32(36,37)38)28(23)39-40(29)16-24-26(34)14-21(33)15-27(24)35/h3-15H,16-17H2,1-2H3,(H,41,42).

What are the key properties of 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid?

2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 598.54 g/mol, XLogP of 8.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[4-[[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 87239339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).