3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide

C54H38F12N4O9 — CID 20822525

About 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide

3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide (PubChem CID 20822525) has the molecular formula C54H38F12N4O9 and a molecular weight of 1114.89 g/mol. Its IUPAC name is 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
• PubChem CID: 20822525
• Molecular Formula: C54H38F12N4O9
• Molecular Weight: 1114.89 g/mol
• Exact Mass: 1114.24
• IUPAC Name: 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
• SMILES: CNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c(NC(=O)c6ccc(Oc7ccc(C(C)=O)cc7)cc6)c5)(C(F)(F)F)C(F)(F)F)ccc4O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C54H38F12N4O9/c1-27(71)28-6-14-36(15-7-28)79-37-16-8-29(9-17-37)46(76)68-39-24-34(12-19-43(39)73)50(53(61,62)63,54(64,65)66)35-13-21-45(75)41(26-35)70-48(78)31-5-3-4-30(22-31)47(77)69-40-25-33(11-20-44(40)74)49(51(55,56)57,52(58,59)60)32-10-18-42(72)38(23-32)67-2/h3-26,67,72-75H,1-2H3,(H,68,76)(H,69,77)(H,70,78)
• InChIKey: CNCLZXAPBFKLOF-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 206.55 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.89
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide (CID 20822525) is 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide is CNc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c(NC(=O)c6ccc(Oc7ccc(C(C)=O)cc7)cc6)c5)(C(F)(F)F)C(F)(F)F)ccc4O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

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

The InChIKey is CNCLZXAPBFKLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38F12N4O9/c1-27(71)28-6-14-36(15-7-28)79-37-16-8-29(9-17-37)46(76)68-39-24-34(12-19-43(39)73)50(53(61,62)63,54(64,65)66)35-13-21-45(75)41(26-35)70-48(78)31-5-3-4-30(22-31)47(77)69-40-25-33(11-20-44(40)74)49(51(55,56)57,52(58,59)60)32-10-18-42(72)38(23-32)67-2/h3-26,67,72-75H,1-2H3,(H,68,76)(H,69,77)(H,70,78).

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

3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide has a molecular weight of 1114.89 g/mol, XLogP of 13.12, 14 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[5-[2-[3-[[4-(4-acetylphenoxy)benzoyl]amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 20822525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).