3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C54H40F12N4O10 — CID 58721402

About 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 58721402) has the molecular formula C54H40F12N4O10 and a molecular weight of 1132.91 g/mol. Its IUPAC name is 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 58721402
• Molecular Formula: C54H40F12N4O10
• Molecular Weight: 1132.91 g/mol
• Exact Mass: 1132.26
• IUPAC Name: 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: CNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)C7C8C=CC(C8)C7C(=O)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/C54H40F12N4O10/c1-67-35-21-29(8-16-39(35)71)49(51(55,56)57,52(58,59)60)30-9-17-40(72)36(22-30)68-45(75)25-4-12-33(13-5-25)80-34-14-6-26(7-15-34)46(76)69-37-23-31(10-18-41(37)73)50(53(61,62)63,54(64,65)66)32-11-19-42(74)38(24-32)70-47(77)43-27-2-3-28(20-27)44(43)48(78)79/h2-19,21-24,27-28,43-44,67,71-74H,20H2,1H3,(H,68,75)(H,69,76)(H,70,77)(H,78,79)
• InChIKey: ZSTDWDUNYQCZAZ-UHFFFAOYSA-N
• XLogP: 12.13
• TPSA: 226.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.91
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 58721402) is 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CNc1cc(C(c2ccc(O)c(NC(=O)c3ccc(Oc4ccc(C(=O)Nc5cc(C(c6ccc(O)c(NC(=O)C7C8C=CC(C8)C7C(=O)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 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is ZSTDWDUNYQCZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40F12N4O10/c1-67-35-21-29(8-16-39(35)71)49(51(55,56)57,52(58,59)60)30-9-17-40(72)36(22-30)68-45(75)25-4-12-33(13-5-25)80-34-14-6-26(7-15-34)46(76)69-37-23-31(10-18-41(37)73)50(53(61,62)63,54(64,65)66)32-11-19-42(74)38(24-32)70-47(77)43-27-2-3-28(20-27)44(43)48(78)79/h2-19,21-24,27-28,43-44,67,71-74H,20H2,1H3,(H,68,75)(H,69,76)(H,70,77)(H,78,79).

What are the key properties of 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 1132.91 g/mol, XLogP of 12.13, 14 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[1,1,1,3,3,3-hexafluoro-2-[3-[[4-[4-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 58721402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).