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

C56H66F4N4O8 — CID 57096247

IUPACbis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
SMILESCCCCN1CC(CCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCC4CN(CCCC)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C56H66F4N4O8/c1-3-5-29-63-37-49(69-53(63)67)27-35-61-31-23-43(24-32-61)55(39-7-15-45(57)16-8-39,40-9-17-46(58)18-10-40)71-51(65)52(66)72-56(41-11-19-47(59)20-12-41,42-13-21-48(60)22-14-42)44-25-33-62(34-26-44)36-28-50-38-64(30-6-4-2)54(68)70-50/h7-22,43-44,49-50H,3-6,23-38H2,1-2H3
InChIKeyULZIGKOGTICZND-UHFFFAOYSA-N
MW999.16 g/mol
LogP9.96
Rot. Bonds20

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

bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate (PubChem CID 57096247) has the molecular formula C56H66F4N4O8 and a molecular weight of 999.16 g/mol. Its IUPAC name is bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate.

Molecular Properties

Compound Namebis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
PubChem CID57096247
Molecular FormulaC56H66F4N4O8
Molecular Weight999.16 g/mol
Exact Mass998.48
IUPAC Namebis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate
SMILESCCCCN1CC(CCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCC4CN(CCCC)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C56H66F4N4O8/c1-3-5-29-63-37-49(69-53(63)67)27-35-61-31-23-43(24-32-61)55(39-7-15-45(57)16-8-39,40-9-17-46(58)18-10-40)71-51(65)52(66)72-56(41-11-19-47(59)20-12-41,42-13-21-48(60)22-14-42)44-25-33-62(34-26-44)36-28-50-38-64(30-6-4-2)54(68)70-50/h7-22,43-44,49-50H,3-6,23-38H2,1-2H3
InChIKeyULZIGKOGTICZND-UHFFFAOYSA-N
XLogP9.96
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.16
LogP ≤ 59.96
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-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The IUPAC name of bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate (CID 57096247) is bis[[1-[2-(3-butyl-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-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The canonical SMILES for bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate is CCCCN1CC(CCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCC4CN(CCCC)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.
What is the InChIKey of bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
The InChIKey is ULZIGKOGTICZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66F4N4O8/c1-3-5-29-63-37-49(69-53(63)67)27-35-61-31-23-43(24-32-61)55(39-7-15-45(57)16-8-39,40-9-17-46(58)18-10-40)71-51(65)52(66)72-56(41-11-19-47(59)20-12-41,42-13-21-48(60)22-14-42)44-25-33-62(34-26-44)36-28-50-38-64(30-6-4-2)54(68)70-50/h7-22,43-44,49-50H,3-6,23-38H2,1-2H3.
What are the key properties of bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate?
bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate has a molecular weight of 999.16 g/mol, XLogP of 9.96, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[1-[2-(3-butyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]-bis(4-fluorophenyl)methyl] oxalate is sourced from PubChem (CID 57096247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).