4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

C47H34F12N4O8 — CID 58721401

IUPAC4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
SMILESCNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(C)=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C47H34F12N4O8/c1-23(64)61-33-20-27(8-16-37(33)66)43(46(54,55)56,47(57,58)59)29-10-18-39(68)35(22-29)63-41(70)25-5-13-31(14-6-25)71-30-11-3-24(4-12-30)40(69)62-34-21-28(9-17-38(34)67)42(44(48,49)50,45(51,52)53)26-7-15-36(65)32(19-26)60-2/h3-22,60,65-68H,1-2H3,(H,61,64)(H,62,69)(H,63,70)
InChIKeyBROXXKCJTGLUDF-UHFFFAOYSA-N
MW1010.78 g/mol
LogP11.63
Rot. Bonds12

About 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide

4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (PubChem CID 58721401) has the molecular formula C47H34F12N4O8 and a molecular weight of 1010.78 g/mol. Its IUPAC name is 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
PubChem CID58721401
Molecular FormulaC47H34F12N4O8
Molecular Weight1010.78 g/mol
Exact Mass1010.22
IUPAC Name4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
SMILESCNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(C)=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O
InChIInChI=1S/C47H34F12N4O8/c1-23(64)61-33-20-27(8-16-37(33)66)43(46(54,55)56,47(57,58)59)29-10-18-39(68)35(22-29)63-41(70)25-5-13-31(14-6-25)71-30-11-3-24(4-12-30)40(69)62-34-21-28(9-17-38(34)67)42(44(48,49)50,45(51,52)53)26-7-15-36(65)32(19-26)60-2/h3-22,60,65-68H,1-2H3,(H,61,64)(H,62,69)(H,63,70)
InChIKeyBROXXKCJTGLUDF-UHFFFAOYSA-N
XLogP11.63
TPSA189.48 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.78
LogP ≤ 511.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
The IUPAC name of 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide (CID 58721401) is 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide.
What is the SMILES notation for 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
The canonical SMILES for 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is CNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(C)=O)c6)(C(F)(F)F)C(F)(F)F)ccc5O)cc4)cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O.
What is the InChIKey of 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
The InChIKey is BROXXKCJTGLUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34F12N4O8/c1-23(64)61-33-20-27(8-16-37(33)66)43(46(54,55)56,47(57,58)59)29-10-18-39(68)35(22-29)63-41(70)25-5-13-31(14-6-25)71-30-11-3-24(4-12-30)40(69)62-34-21-28(9-17-38(34)67)42(44(48,49)50,45(51,52)53)26-7-15-36(65)32(19-26)60-2/h3-22,60,65-68H,1-2H3,(H,61,64)(H,62,69)(H,63,70).
What are the key properties of 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide?
4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide has a molecular weight of 1010.78 g/mol, XLogP of 11.63, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide is sourced from PubChem (CID 58721401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).