4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide

C31H27F3N2O5 — CID 167543663

About 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide

4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide (PubChem CID 167543663) has the molecular formula C31H27F3N2O5 and a molecular weight of 564.56 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide
• PubChem CID: 167543663
• Molecular Formula: C31H27F3N2O5
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide
• SMILES: CNc1ccc(C(C)(c2ccc(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c(O)c2)C(F)(F)F)cc1O
• InChI: InChI=1S/C31H27F3N2O5/c1-18(37)19-4-10-23(11-5-19)41-24-12-6-20(7-13-24)29(40)36-26-15-9-22(17-28(26)39)30(2,31(32,33)34)21-8-14-25(35-3)27(38)16-21/h4-17,35,38-39H,1-3H3,(H,36,40)
• InChIKey: LNKYBBUMOPCEQT-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide?

The IUPAC name of 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide (CID 167543663) is 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide.

What is the SMILES notation for 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide?

The canonical SMILES for 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide is CNc1ccc(C(C)(c2ccc(NC(=O)c3ccc(Oc4ccc(C(C)=O)cc4)cc3)c(O)c2)C(F)(F)F)cc1O.

What is the InChIKey of 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide?

The InChIKey is LNKYBBUMOPCEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O5/c1-18(37)19-4-10-23(11-5-19)41-24-12-6-20(7-13-24)29(40)36-26-15-9-22(17-28(26)39)30(2,31(32,33)34)21-8-14-25(35-3)27(38)16-21/h4-17,35,38-39H,1-3H3,(H,36,40).

What are the key properties of 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide?

4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide has a molecular weight of 564.56 g/mol, XLogP of 7.26, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenoxy)-N-[2-hydroxy-4-[1,1,1-trifluoro-2-[3-hydroxy-4-(methylamino)phenyl]propan-2-yl]phenyl]benzamide is sourced from PubChem (CID 167543663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).