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

C55H80F6N4O8 — CID 138724366

IUPACbis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
SMILESCC1(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)C(C)(C)N1
InChIInChI=1S/C55H80F6N4O8/c1-45(2)23-37(49(9,10)62-45)27-70-41(66)31-17-32(42(67)71-28-38-24-46(3,4)63-50(38,11)12)20-35(19-31)53(54(56,57)58,55(59,60)61)36-21-33(43(68)72-29-39-25-47(5,6)64-51(39,13)14)18-34(22-36)44(69)73-30-40-26-48(7,8)65-52(40,15)16/h17-22,37-41,62-66H,23-30H2,1-16H3
InChIKeyRKBSLDHGUGXPJD-UHFFFAOYSA-N
MW1039.25 g/mol
LogP10.24
Rot. Bonds15

About bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 138724366) has the molecular formula C55H80F6N4O8 and a molecular weight of 1039.25 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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
PubChem CID138724366
Molecular FormulaC55H80F6N4O8
Molecular Weight1039.25 g/mol
Exact Mass1038.59
IUPAC Namebis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate
SMILESCC1(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)C(C)(C)N1
InChIInChI=1S/C55H80F6N4O8/c1-45(2)23-37(49(9,10)62-45)27-70-41(66)31-17-32(42(67)71-28-38-24-46(3,4)63-50(38,11)12)20-35(19-31)53(54(56,57)58,55(59,60)61)36-21-33(43(68)72-29-39-25-47(5,6)64-51(39,13)14)18-34(22-36)44(69)73-30-40-26-48(7,8)65-52(40,15)16/h17-22,37-41,62-66H,23-30H2,1-16H3
InChIKeyRKBSLDHGUGXPJD-UHFFFAOYSA-N
XLogP10.24
TPSA156.48 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.25
LogP ≤ 510.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate (CID 138724366) is bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is CC1(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)C(C)(C)N1.
What is the InChIKey of bis[(2,2,5,5-tetramethylpyrrolidin-3-yl)methyl] 5-[1,1,1,3,3,3-hexafluoro-2-[3-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is RKBSLDHGUGXPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H80F6N4O8/c1-45(2)23-37(49(9,10)62-45)27-70-41(66)31-17-32(42(67)71-28-38-24-46(3,4)63-50(38,11)12)20-35(19-31)53(54(56,57)58,55(59,60)61)36-21-33(43(68)72-29-39-25-47(5,6)64-51(39,13)14)18-34(22-36)44(69)73-30-40-26-48(7,8)65-52(40,15)16/h17-22,37-41,62-66H,23-30H2,1-16H3.
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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 1039.25 g/mol, XLogP of 10.24, 15 rotatable bonds, 5 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-[hydroxy-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxy]methyl]-5-[(2,2,5,5-tetramethylpyrrolidin-3-yl)methoxycarbonyl]phenyl]propan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 138724366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).