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

C54H62F4N4O8 — CID 57259836

IUPACbis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate
SMILESCN1CC(CCCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C54H62F4N4O8/c1-59-35-47(67-51(59)65)7-3-5-29-61-31-25-41(26-32-61)53(37-9-17-43(55)18-10-37,38-11-19-44(56)20-12-38)69-49(63)50(64)70-54(39-13-21-45(57)22-14-39,40-15-23-46(58)24-16-40)42-27-33-62(34-28-42)30-6-4-8-48-36-60(2)52(66)68-48/h9-24,41-42,47-48H,3-8,25-36H2,1-2H3
InChIKeyAJLFPSVABOHPQP-UHFFFAOYSA-N
MW971.10 g/mol
LogP9.18
Rot. Bonds18

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

bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate (PubChem CID 57259836) has the molecular formula C54H62F4N4O8 and a molecular weight of 971.10 g/mol. Its IUPAC name is bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate.

Molecular Properties

Compound Namebis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate
PubChem CID57259836
Molecular FormulaC54H62F4N4O8
Molecular Weight971.10 g/mol
Exact Mass970.45
IUPAC Namebis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate
SMILESCN1CC(CCCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C54H62F4N4O8/c1-59-35-47(67-51(59)65)7-3-5-29-61-31-25-41(26-32-61)53(37-9-17-43(55)18-10-37,38-11-19-44(56)20-12-38)69-49(63)50(64)70-54(39-13-21-45(57)22-14-39,40-15-23-46(58)24-16-40)42-27-33-62(34-28-42)30-6-4-8-48-36-60(2)52(66)68-48/h9-24,41-42,47-48H,3-8,25-36H2,1-2H3
InChIKeyAJLFPSVABOHPQP-UHFFFAOYSA-N
XLogP9.18
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.10
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate?
The IUPAC name of bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate (CID 57259836) is bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate.
What is the SMILES notation for bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate?
The canonical SMILES for bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate is CN1CC(CCCCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCCCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.
What is the InChIKey of bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate?
The InChIKey is AJLFPSVABOHPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62F4N4O8/c1-59-35-47(67-51(59)65)7-3-5-29-61-31-25-41(26-32-61)53(37-9-17-43(55)18-10-37,38-11-19-44(56)20-12-38)69-49(63)50(64)70-54(39-13-21-45(57)22-14-39,40-15-23-46(58)24-16-40)42-27-33-62(34-28-42)30-6-4-8-48-36-60(2)52(66)68-48/h9-24,41-42,47-48H,3-8,25-36H2,1-2H3.
What are the key properties of bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate?
bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate has a molecular weight of 971.10 g/mol, XLogP of 9.18, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[bis(4-fluorophenyl)-[1-[4-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)butyl]piperidin-4-yl]methyl] oxalate is sourced from PubChem (CID 57259836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).