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

C47H36F12N4O8 — CID 58771713

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

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide (PubChem CID 58771713) has the molecular formula C47H36F12N4O8 and a molecular weight of 1012.80 g/mol. Its IUPAC name is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide
• PubChem CID: 58771713
• Molecular Formula: C47H36F12N4O8
• Molecular Weight: 1012.80 g/mol
• Exact Mass: 1012.23
• IUPAC Name: N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide
• SMILES: CNc1cc(C(c2ccc(O)c(N[C@@H](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
• InChI: InChI=1S/C47H36F12N4O8/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/h3-22,40,60,62,65-69H,1-2H3,(H,61,64)(H,63,70)/t40-/m0/s1
• InChIKey: ZDBMPEHYJCTBHS-FAIXQHPJSA-N
• XLogP: 11.48
• TPSA: 192.64 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.80
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide?

The IUPAC name of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide (CID 58771713) is N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide.

What is the SMILES notation for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide?

The canonical SMILES for N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide is CNc1cc(C(c2ccc(O)c(N[C@@H](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 N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide?

The InChIKey is ZDBMPEHYJCTBHS-FAIXQHPJSA-N. The full InChI is InChI=1S/C47H36F12N4O8/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/h3-22,40,60,62,65-69H,1-2H3,(H,61,64)(H,63,70)/t40-/m0/s1.

What are the key properties of N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide?

N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide has a molecular weight of 1012.80 g/mol, XLogP of 11.48, 13 rotatable bonds, 9 hydrogen bond donors, and 10 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-hydroxyphenyl]-4-[4-[(S)-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyanilino]-hydroxymethyl]phenoxy]benzamide is sourced from PubChem (CID 58771713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).