4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

C31H24F6N2O4 — CID 21045066

About 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide

4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 21045066) has the molecular formula C31H24F6N2O4 and a molecular weight of 602.53 g/mol. Its IUPAC name is 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
• PubChem CID: 21045066
• Molecular Formula: C31H24F6N2O4
• Molecular Weight: 602.53 g/mol
• Exact Mass: 602.16
• IUPAC Name: 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
• SMILES: CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(C)c(N)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1
• InChI: InChI=1S/C31H24F6N2O4/c1-17-3-8-21(15-25(17)38)29(30(32,33)34,31(35,36)37)22-9-14-27(41)26(16-22)39-28(42)20-6-12-24(13-7-20)43-23-10-4-19(5-11-23)18(2)40/h3-16,41H,38H2,1-2H3,(H,39,42)
• InChIKey: SUSTTWUXFCBTGY-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 101.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.53
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?

The IUPAC name of 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide (CID 21045066) is 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide.

What is the SMILES notation for 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?

The canonical SMILES for 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide is CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(C)c(N)c4)(C(F)(F)F)C(F)(F)F)ccc3O)cc2)cc1.

What is the InChIKey of 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?

The InChIKey is SUSTTWUXFCBTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F6N2O4/c1-17-3-8-21(15-25(17)38)29(30(32,33)34,31(35,36)37)22-9-14-27(41)26(16-22)39-28(42)20-6-12-24(13-7-20)43-23-10-4-19(5-11-23)18(2)40/h3-16,41H,38H2,1-2H3,(H,39,42).

What are the key properties of 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide?

4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 602.53 g/mol, XLogP of 7.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetylphenoxy)-N-[5-[2-(3-amino-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 21045066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).