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

C55H40F12N4O7 — CID 91527526

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

3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide (PubChem CID 91527526) has the molecular formula C55H40F12N4O7 and a molecular weight of 1096.92 g/mol. Its IUPAC name is 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
• PubChem CID: 91527526
• Molecular Formula: C55H40F12N4O7
• Molecular Weight: 1096.92 g/mol
• Exact Mass: 1096.27
• IUPAC Name: 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)c5cccc(C(=O)Nc6cc(C(c7ccc(O)c(N)c7)(C(F)(F)F)C(F)(F)F)ccc6C)c5)c4)(C(F)(F)F)C(F)(F)F)ccc3C)cc2)cc1
• InChI: InChI=1S/C55H40F12N4O7/c1-28-8-14-37(26-42(28)69-47(75)32-11-19-40(20-12-32)78-39-17-9-31(10-18-39)30(3)72)51(54(62,63)64,55(65,66)67)38-16-22-46(74)44(27-38)71-49(77)34-6-4-5-33(23-34)48(76)70-43-25-36(13-7-29(43)2)50(52(56,57)58,53(59,60)61)35-15-21-45(73)41(68)24-35/h4-27,73-74H,68H2,1-3H3,(H,69,75)(H,70,76)(H,71,77)
• InChIKey: YBFOAKGAFLANMJ-UHFFFAOYSA-N
• XLogP: 13.87
• TPSA: 180.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.92
LogP ≤ 5	13.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide (CID 91527526) is 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide is CC(=O)c1ccc(Oc2ccc(C(=O)Nc3cc(C(c4ccc(O)c(NC(=O)c5cccc(C(=O)Nc6cc(C(c7ccc(O)c(N)c7)(C(F)(F)F)C(F)(F)F)ccc6C)c5)c4)(C(F)(F)F)C(F)(F)F)ccc3C)cc2)cc1.

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

The InChIKey is YBFOAKGAFLANMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F12N4O7/c1-28-8-14-37(26-42(28)69-47(75)32-11-19-40(20-12-32)78-39-17-9-31(10-18-39)30(3)72)51(54(62,63)64,55(65,66)67)38-16-22-46(74)44(27-38)71-49(77)34-6-4-5-33(23-34)48(76)70-43-25-36(13-7-29(43)2)50(52(56,57)58,53(59,60)61)35-15-21-45(73)41(68)24-35/h4-27,73-74H,68H2,1-3H3,(H,69,75)(H,70,76)(H,71,77).

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

3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide has a molecular weight of 1096.92 g/mol, XLogP of 13.87, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 91527526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).