bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate

C62H62F4N4O8 — CID 88631391

IUPACbis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
SMILESO=C(OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCC2CN(Cc3ccccc3)C(=O)O2)CC1)C(=O)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCC2CN(Cc3ccccc3)C(=O)O2)CC1
InChIInChI=1S/C62H62F4N4O8/c63-51-19-11-45(12-20-51)61(46-13-21-52(64)22-14-46,49-27-33-67(34-28-49)37-31-55-41-69(59(73)75-55)39-43-7-3-1-4-8-43)77-57(71)58(72)78-62(47-15-23-53(65)24-16-47,48-17-25-54(66)26-18-48)50-29-35-68(36-30-50)38-32-56-42-70(60(74)76-56)40-44-9-5-2-6-10-44/h1-26,49-50,55-56H,27-42H2
InChIKeyZNKWJUSUXLVDBB-UHFFFAOYSA-N
MW1067.19 g/mol
LogP10.76
Rot. Bonds18

About bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate

bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate (PubChem CID 88631391) has the molecular formula C62H62F4N4O8 and a molecular weight of 1067.19 g/mol. Its IUPAC name is bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate.

Molecular Properties

Compound Namebis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
PubChem CID88631391
Molecular FormulaC62H62F4N4O8
Molecular Weight1067.19 g/mol
Exact Mass1066.45
IUPAC Namebis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
SMILESO=C(OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCC2CN(Cc3ccccc3)C(=O)O2)CC1)C(=O)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCC2CN(Cc3ccccc3)C(=O)O2)CC1
InChIInChI=1S/C62H62F4N4O8/c63-51-19-11-45(12-20-51)61(46-13-21-52(64)22-14-46,49-27-33-67(34-28-49)37-31-55-41-69(59(73)75-55)39-43-7-3-1-4-8-43)77-57(71)58(72)78-62(47-15-23-53(65)24-16-47,48-17-25-54(66)26-18-48)50-29-35-68(36-30-50)38-32-56-42-70(60(74)76-56)40-44-9-5-2-6-10-44/h1-26,49-50,55-56H,27-42H2
InChIKeyZNKWJUSUXLVDBB-UHFFFAOYSA-N
XLogP10.76
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.19
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The IUPAC name of bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate (CID 88631391) is bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate.
What is the SMILES notation for bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The canonical SMILES for bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate is O=C(OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCC2CN(Cc3ccccc3)C(=O)O2)CC1)C(=O)OC(c1ccc(F)cc1)(c1ccc(F)cc1)C1CCN(CCC2CN(Cc3ccccc3)C(=O)O2)CC1.
What is the InChIKey of bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The InChIKey is ZNKWJUSUXLVDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62F4N4O8/c63-51-19-11-45(12-20-51)61(46-13-21-52(64)22-14-46,49-27-33-67(34-28-49)37-31-55-41-69(59(73)75-55)39-43-7-3-1-4-8-43)77-57(71)58(72)78-62(47-15-23-53(65)24-16-47,48-17-25-54(66)26-18-48)50-29-35-68(36-30-50)38-32-56-42-70(60(74)76-56)40-44-9-5-2-6-10-44/h1-26,49-50,55-56H,27-42H2.
What are the key properties of bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate has a molecular weight of 1067.19 g/mol, XLogP of 10.76, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-[2-(3-benzyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate is sourced from PubChem (CID 88631391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).