3-N-[5-[2-(3-acetamido-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

C41H30F12N4O7 — CID 21045073

IUPAC3-N-[5-[2-(3-acetamido-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
SMILESCNc1cc(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
InChIInChI=1S/C41H30F12N4O7/c1-19(58)55-27-16-23(7-11-31(27)60)37(40(48,49)50,41(51,52)53)25-9-13-33(62)29(18-25)57-35(64)21-5-3-4-20(14-21)34(63)56-28-17-24(8-12-32(28)61)36(38(42,43)44,39(45,46)47)22-6-10-30(59)26(15-22)54-2/h3-18,54,59-62H,1-2H3,(H,55,58)(H,56,63)(H,57,64)
InChIKeyHLKXBETYTMINQQ-UHFFFAOYSA-N
MW918.69 g/mol
LogP9.84
Rot. Bonds10

About 3-N-[5-[2-(3-acetamido-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-acetamido-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 21045073) has the molecular formula C41H30F12N4O7 and a molecular weight of 918.69 g/mol. Its IUPAC name is 3-N-[5-[2-(3-acetamido-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 Name3-N-[5-[2-(3-acetamido-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 CID21045073
Molecular FormulaC41H30F12N4O7
Molecular Weight918.69 g/mol
Exact Mass918.19
IUPAC Name3-N-[5-[2-(3-acetamido-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
SMILESCNc1cc(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
InChIInChI=1S/C41H30F12N4O7/c1-19(58)55-27-16-23(7-11-31(27)60)37(40(48,49)50,41(51,52)53)25-9-13-33(62)29(18-25)57-35(64)21-5-3-4-20(14-21)34(63)56-28-17-24(8-12-32(28)61)36(38(42,43)44,39(45,46)47)22-6-10-30(59)26(15-22)54-2/h3-18,54,59-62H,1-2H3,(H,55,58)(H,56,63)(H,57,64)
InChIKeyHLKXBETYTMINQQ-UHFFFAOYSA-N
XLogP9.84
TPSA180.25 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.69
LogP ≤ 59.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-N-[5-[2-(3-acetamido-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N-[5-[2-(3-acetamido-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-acetamido-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 21045073) is 3-N-[5-[2-(3-acetamido-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-acetamido-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-acetamido-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(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 3-N-[5-[2-(3-acetamido-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 HLKXBETYTMINQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30F12N4O7/c1-19(58)55-27-16-23(7-11-31(27)60)37(40(48,49)50,41(51,52)53)25-9-13-33(62)29(18-25)57-35(64)21-5-3-4-20(14-21)34(63)56-28-17-24(8-12-32(28)61)36(38(42,43)44,39(45,46)47)22-6-10-30(59)26(15-22)54-2/h3-18,54,59-62H,1-2H3,(H,55,58)(H,56,63)(H,57,64).
What are the key properties of 3-N-[5-[2-(3-acetamido-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-acetamido-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 918.69 g/mol, XLogP of 9.84, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-[2-(3-acetamido-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 21045073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).