4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

C52H36F12N4O8 — CID 58613051

About 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 58613051) has the molecular formula C52H36F12N4O8 and a molecular weight of 1072.86 g/mol. Its IUPAC name is 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 58613051
• Molecular Formula: C52H36F12N4O8
• Molecular Weight: 1072.86 g/mol
• Exact Mass: 1072.23
• IUPAC Name: 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• SMILES: CNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C52H36F12N4O8/c1-65-36-23-30(11-19-40(36)69)47(49(53,54)55,50(56,57)58)31-12-20-42(71)38(24-31)67-45(74)28-7-15-34(16-8-28)76-35-17-9-29(10-18-35)46(75)68-39-26-33(14-22-43(39)72)48(51(59,60)61,52(62,63)64)32-13-21-41(70)37(25-32)66-44(73)27-5-3-2-4-6-27/h2-26,65,69-72H,1H3,(H,66,73)(H,67,74)(H,68,75)
• InChIKey: XCVDAFOOFMFDMH-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 189.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.86
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 58613051) is 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is CNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

The InChIKey is XCVDAFOOFMFDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36F12N4O8/c1-65-36-23-30(11-19-40(36)69)47(49(53,54)55,50(56,57)58)31-12-20-42(71)38(24-31)67-45(74)28-7-15-34(16-8-28)76-35-17-9-29(10-18-35)46(75)68-39-26-33(14-22-43(39)72)48(51(59,60)61,52(62,63)64)32-13-21-41(70)37(25-32)66-44(73)27-5-3-2-4-6-27/h2-26,65,69-72H,1H3,(H,66,73)(H,67,74)(H,68,75).

What are the key properties of 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?

4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 1072.86 g/mol, XLogP of 12.92, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 58613051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).