N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one

C58H46F12N4O8 — CID 90806940

About N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one (PubChem CID 90806940) has the molecular formula C58H46F12N4O8 and a molecular weight of 1155.00 g/mol. Its IUPAC name is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one.

Molecular Properties

• Compound Name: N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one
• PubChem CID: 90806940
• Molecular Formula: C58H46F12N4O8
• Molecular Weight: 1155.00 g/mol
• Exact Mass: 1154.31
• IUPAC Name: N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one
• SMILES: CC(=O)Nc1cc(C(c2ccc(C)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(C)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.CC(C)=O
• InChI: InChI=1S/C55H40F12N4O7.C3H6O/c1-29-9-16-36(25-41(29)69-47(75)32-7-5-4-6-8-32)51(54(62,63)64,55(65,66)67)38-18-24-46(74)44(28-38)71-49(77)34-13-21-40(22-14-34)78-39-19-11-33(12-20-39)48(76)70-42-26-35(15-10-30(42)2)50(52(56,57)58,53(59,60)61)37-17-23-45(73)43(27-37)68-31(3)72;1-3(2)4/h4-28,73-74H,1-3H3,(H,68,72)(H,69,75)(H,70,76)(H,71,77);1-2H3
• InChIKey: MKXHJOAJMHZISK-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.00
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one?

The IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one (CID 90806940) is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one.

What is the SMILES notation for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one?

The canonical SMILES for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one is CC(=O)Nc1cc(C(c2ccc(C)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(C)c(NC(=O)c7ccccc7)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.CC(C)=O.

What is the InChIKey of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one?

The InChIKey is MKXHJOAJMHZISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40F12N4O7.C3H6O/c1-29-9-16-36(25-41(29)69-47(75)32-7-5-4-6-8-32)51(54(62,63)64,55(65,66)67)38-18-24-46(74)44(28-38)71-49(77)34-13-21-40(22-14-34)78-39-19-11-33(12-20-39)48(76)70-42-26-35(15-10-30(42)2)50(52(56,57)58,53(59,60)61)37-17-23-45(73)43(27-37)68-31(3)72;1-3(2)4/h4-28,73-74H,1-3H3,(H,68,72)(H,69,75)(H,70,76)(H,71,77);1-2H3.

What are the key properties of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one?

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one has a molecular weight of 1155.00 g/mol, XLogP of 14.64, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one is sourced from PubChem (CID 90806940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).