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

C30H20F6N2O2 — CID 87240444

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

3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid (PubChem CID 87240444) has the molecular formula C30H20F6N2O2 and a molecular weight of 554.49 g/mol. Its IUPAC name is 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid
• PubChem CID: 87240444
• Molecular Formula: C30H20F6N2O2
• Molecular Weight: 554.49 g/mol
• Exact Mass: 554.14
• IUPAC Name: 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid
• SMILES: O=C(O)c1cccc(CCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)c1
• InChI: InChI=1S/C30H20F6N2O2/c31-21-14-25(32)23(26(33)15-21)16-38-28(22-8-3-9-24(27(22)37-38)30(34,35)36)19-6-1-4-17(12-19)10-11-18-5-2-7-20(13-18)29(39)40/h1-9,12-15H,10-11,16H2,(H,39,40)
• InChIKey: OAUMZPLTAZXQQC-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.49
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid (CID 87240444) is 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid.

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

The canonical SMILES for 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid is O=C(O)c1cccc(CCc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3c(F)cc(F)cc3F)c2)c1.

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

The InChIKey is OAUMZPLTAZXQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F6N2O2/c31-21-14-25(32)23(26(33)15-21)16-38-28(22-8-3-9-24(27(22)37-38)30(34,35)36)19-6-1-4-17(12-19)10-11-18-5-2-7-20(13-18)29(39)40/h1-9,12-15H,10-11,16H2,(H,39,40).

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

3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid has a molecular weight of 554.49 g/mol, XLogP of 7.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[7-(trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methyl]indazol-3-yl]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 87240444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).