N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide

C47H34F12N4O7 — CID 89159474

About N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide

N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide (PubChem CID 89159474) has the molecular formula C47H34F12N4O7 and a molecular weight of 994.79 g/mol. Its IUPAC name is N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide
• PubChem CID: 89159474
• Molecular Formula: C47H34F12N4O7
• Molecular Weight: 994.79 g/mol
• Exact Mass: 994.22
• IUPAC Name: N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(C(c3ccc(O)c(NCC(=O)c4cccc(C(=O)Nc5cc(C(c6ccc(O)c(N)c6)(C(F)(F)F)C(F)(F)F)ccc5O)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)cc1
• InChI: InChI=1S/C47H34F12N4O7/c1-23-5-7-24(8-6-23)40(69)62-33-21-30(12-16-37(33)66)43(46(54,55)56,47(57,58)59)28-10-14-36(65)32(19-28)61-22-39(68)25-3-2-4-26(17-25)41(70)63-34-20-29(11-15-38(34)67)42(44(48,49)50,45(51,52)53)27-9-13-35(64)31(60)18-27/h2-21,61,64-67H,22,60H2,1H3,(H,62,69)(H,63,70)
• InChIKey: HKQYGBDVYIRUDE-UHFFFAOYSA-N
• XLogP: 11.02
• TPSA: 194.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.79
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide?

The IUPAC name of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide (CID 89159474) is N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide.

What is the SMILES notation for N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide?

The canonical SMILES for N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(c3ccc(O)c(NCC(=O)c4cccc(C(=O)Nc5cc(C(c6ccc(O)c(N)c6)(C(F)(F)F)C(F)(F)F)ccc5O)c4)c3)(C(F)(F)F)C(F)(F)F)ccc2O)cc1.

What is the InChIKey of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide?

The InChIKey is HKQYGBDVYIRUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34F12N4O7/c1-23-5-7-24(8-6-23)40(69)62-33-21-30(12-16-37(33)66)43(46(54,55)56,47(57,58)59)28-10-14-36(65)32(19-28)61-22-39(68)25-3-2-4-26(17-25)41(70)63-34-20-29(11-15-38(34)67)42(44(48,49)50,45(51,52)53)27-9-13-35(64)31(60)18-27/h2-21,61,64-67H,22,60H2,1H3,(H,62,69)(H,63,70).

What are the key properties of N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide?

N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide has a molecular weight of 994.79 g/mol, XLogP of 11.02, 12 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(3-amino-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-3-[2-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyanilino]acetyl]benzamide is sourced from PubChem (CID 89159474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).