bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

C56H80F6N4O8 — CID 138724854

IUPACbis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
SMILESCN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C
InChIInChI=1S/C56H80F6N4O8/c1-46(2)24-38(50(9,10)63-46)28-71-42(67)32-18-33(43(68)72-29-39-25-47(3,4)64-51(39,11)12)21-36(20-32)54(55(57,58)59,56(60,61)62)37-22-34(44(69)73-30-40-26-48(5,6)65-52(40,13)14)19-35(23-37)45(70)74-31-41-27-49(7,8)66(17)53(41,15)16/h18-23,38-41,63-65H,24-31H2,1-17H3
InChIKeyCNRHNWONDMGMDI-UHFFFAOYSA-N
MW1051.26 g/mol
LogP10.73
Rot. Bonds14

About bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate

bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 138724854) has the molecular formula C56H80F6N4O8 and a molecular weight of 1051.26 g/mol. Its IUPAC name is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
PubChem CID138724854
Molecular FormulaC56H80F6N4O8
Molecular Weight1051.26 g/mol
Exact Mass1050.59
IUPAC Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
SMILESCN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C
InChIInChI=1S/C56H80F6N4O8/c1-46(2)24-38(50(9,10)63-46)28-71-42(67)32-18-33(43(68)72-29-39-25-47(3,4)64-51(39,11)12)21-36(20-32)54(55(57,58)59,56(60,61)62)37-22-34(44(69)73-30-40-26-48(5,6)65-52(40,13)14)19-35(23-37)45(70)74-31-41-27-49(7,8)66(17)53(41,15)16/h18-23,38-41,63-65H,24-31H2,1-17H3
InChIKeyCNRHNWONDMGMDI-UHFFFAOYSA-N
XLogP10.73
TPSA144.53 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.26
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (CID 138724854) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is CN1C(C)(C)CC(COC(=O)c2cc(C(=O)OCC3CC(C)(C)NC3(C)C)cc(C(c3cc(C(=O)OCC4CC(C)(C)NC4(C)C)cc(C(=O)OCC4CC(C)(C)NC4(C)C)c3)(C(F)(F)F)C(F)(F)F)c2)C1(C)C.
What is the InChIKey of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is CNRHNWONDMGMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H80F6N4O8/c1-46(2)24-38(50(9,10)63-46)28-71-42(67)32-18-33(43(68)72-29-39-25-47(3,4)64-51(39,11)12)21-36(20-32)54(55(57,58)59,56(60,61)62)37-22-34(44(69)73-30-40-26-48(5,6)65-52(40,13)14)19-35(23-37)45(70)74-31-41-27-49(7,8)66(17)53(41,15)16/h18-23,38-41,63-65H,24-31H2,1-17H3.
What are the key properties of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?
bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 1051.26 g/mol, XLogP of 10.73, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[(1,2,2,5,5-pentamethylpyrrolidin-3-yl)methoxycarbonyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 138724854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).