1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide

C42H30F12N4O8 — CID 58868378

About 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide

1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide (PubChem CID 58868378) has the molecular formula C42H30F12N4O8 and a molecular weight of 946.70 g/mol. Its IUPAC name is 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
• PubChem CID: 58868378
• Molecular Formula: C42H30F12N4O8
• Molecular Weight: 946.70 g/mol
• Exact Mass: 946.19
• IUPAC Name: 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
• SMILES: CC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c(NC(C)=O)c5)(C(F)(F)F)C(F)(F)F)ccc4O)c3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C42H30F12N4O8/c1-19(59)55-27-15-23(6-10-31(27)61)37(39(43,44)45,40(46,47)48)25-8-12-33(63)29(17-25)57-35(65)21-4-3-5-22(14-21)36(66)58-30-18-26(9-13-34(30)64)38(41(49,50)51,42(52,53)54)24-7-11-32(62)28(16-24)56-20(2)60/h3-18,61-64H,1-2H3,(H,55,59)(H,56,60)(H,57,65)(H,58,66)
• InChIKey: PINITFBPHDIBIU-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 197.32 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.70
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	8
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 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide (CID 58868378) is 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide.

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

The canonical SMILES for 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide is CC(=O)Nc1cc(C(c2ccc(O)c(NC(=O)c3cccc(C(=O)Nc4cc(C(c5ccc(O)c(NC(C)=O)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 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide?

The InChIKey is PINITFBPHDIBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30F12N4O8/c1-19(59)55-27-15-23(6-10-31(27)61)37(39(43,44)45,40(46,47)48)25-8-12-33(63)29(17-25)57-35(65)21-4-3-5-22(14-21)36(66)58-30-18-26(9-13-34(30)64)38(41(49,50)51,42(52,53)54)24-7-11-32(62)28(16-24)56-20(2)60/h3-18,61-64H,1-2H3,(H,55,59)(H,56,60)(H,57,65)(H,58,66).

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

1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide has a molecular weight of 946.70 g/mol, XLogP of 9.75, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 58868378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).