3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide

C70H40F12N6O12 — CID 22979678

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide

3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide (PubChem CID 22979678) has the molecular formula C70H40F12N6O12 and a molecular weight of 1385.10 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide.

Molecular Properties

• Compound Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide
• PubChem CID: 22979678
• Molecular Formula: C70H40F12N6O12
• Molecular Weight: 1385.10 g/mol
• Exact Mass: 1384.25
• IUPAC Name: 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide
• SMILES: Cc1cc(C(=O)Nc2ccc(CCO)cc2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cc(C(=O)Nc6ccc7c(c6)C(=O)C7)cc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(C)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
• InChI: InChI=1S/C70H40F12N6O12/c1-31-19-34(55(91)83-40-10-3-32(4-11-40)17-18-89)21-42(20-31)86-59(95)46-14-7-38(26-51(46)62(86)98)66(69(77,78)79,70(80,81)82)39-9-16-48-53(28-39)64(100)88(61(48)97)44-23-35(56(92)84-41-12-5-33-24-54(90)49(33)29-41)22-43(30-44)87-60(96)47-15-8-37(27-52(47)63(87)99)65(67(71,72)73,68(74,75)76)36-6-13-45-50(25-36)58(94)85(2)57(45)93/h3-16,19-23,25-30,89H,17-18,24H2,1-2H3,(H,83,91)(H,84,92)
• InChIKey: UDMZFCZVPPTPDX-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 245.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.10
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide?

The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide (CID 22979678) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide.

What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide?

The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide is Cc1cc(C(=O)Nc2ccc(CCO)cc2)cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4cc(C(=O)Nc6ccc7c(c6)C(=O)C7)cc(N6C(=O)c7ccc(C(c8ccc9c(c8)C(=O)N(C)C9=O)(C(F)(F)F)C(F)(F)F)cc7C6=O)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.

What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide?

The InChIKey is UDMZFCZVPPTPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40F12N6O12/c1-31-19-34(55(91)83-40-10-3-32(4-11-40)17-18-89)21-42(20-31)86-59(95)46-14-7-38(26-51(46)62(86)98)66(69(77,78)79,70(80,81)82)39-9-16-48-53(28-39)64(100)88(61(48)97)44-23-35(56(92)84-41-12-5-33-24-54(90)49(33)29-41)22-43(30-44)87-60(96)47-15-8-37(27-52(47)63(87)99)65(67(71,72)73,68(74,75)76)36-6-13-45-50(25-36)58(94)85(2)57(45)93/h3-16,19-23,25-30,89H,17-18,24H2,1-2H3,(H,83,91)(H,84,92).

What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide?

3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide has a molecular weight of 1385.10 g/mol, XLogP of 12.22, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-[2-[3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methyl-1,3-dioxoisoindol-5-yl)propan-2-yl]-1,3-dioxoisoindol-2-yl]-5-[(8-oxo-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamoyl]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-1,3-dioxoisoindol-2-yl]-N-[4-(2-hydroxyethyl)phenyl]-5-methylbenzamide is sourced from PubChem (CID 22979678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).