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

C25H20F6N2O4 — CID 20681988

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

4-acetyl-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 20681988) has the molecular formula C25H20F6N2O4 and a molecular weight of 526.43 g/mol. Its IUPAC name is 4-acetyl-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-acetyl-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 20681988
• Molecular Formula: C25H20F6N2O4
• Molecular Weight: 526.43 g/mol
• Exact Mass: 526.13
• IUPAC Name: 4-acetyl-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(C(C)=O)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C25H20F6N2O4/c1-13(34)14-3-5-15(6-4-14)22(37)33-19-12-17(8-10-21(19)36)23(24(26,27)28,25(29,30)31)16-7-9-20(35)18(11-16)32-2/h3-12,32,35-36H,1-2H3,(H,33,37)
• InChIKey: ZGWGUABVVZQRSP-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.43
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-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-acetyl-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 20681988) is 4-acetyl-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-acetyl-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-acetyl-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(C(C)=O)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

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

The InChIKey is ZGWGUABVVZQRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O4/c1-13(34)14-3-5-15(6-4-14)22(37)33-19-12-17(8-10-21(19)36)23(24(26,27)28,25(29,30)31)16-7-9-20(35)18(11-16)32-2/h3-12,32,35-36H,1-2H3,(H,33,37).

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

4-acetyl-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 526.43 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetyl-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 20681988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).