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

C50H54F4N4O8 — CID 88631358

IUPACbis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate
SMILESCN1CC(CCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C50H54F4N4O8/c1-55-31-43(63-47(55)61)23-29-57-25-19-37(20-26-57)49(33-3-11-39(51)12-4-33,34-5-13-40(52)14-6-34)65-45(59)46(60)66-50(35-7-15-41(53)16-8-35,36-9-17-42(54)18-10-36)38-21-27-58(28-22-38)30-24-44-32-56(2)48(62)64-44/h3-18,37-38,43-44H,19-32H2,1-2H3
InChIKeyZXYKEHHBVKSQQI-UHFFFAOYSA-N
MW914.99 g/mol
LogP7.62
Rot. Bonds14

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

bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate (PubChem CID 88631358) has the molecular formula C50H54F4N4O8 and a molecular weight of 914.99 g/mol. Its IUPAC name is bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate.

Molecular Properties

Compound Namebis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate
PubChem CID88631358
Molecular FormulaC50H54F4N4O8
Molecular Weight914.99 g/mol
Exact Mass914.39
IUPAC Namebis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate
SMILESCN1CC(CCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O
InChIInChI=1S/C50H54F4N4O8/c1-55-31-43(63-47(55)61)23-29-57-25-19-37(20-26-57)49(33-3-11-39(51)12-4-33,34-5-13-40(52)14-6-34)65-45(59)46(60)66-50(35-7-15-41(53)16-8-35,36-9-17-42(54)18-10-36)38-21-27-58(28-22-38)30-24-44-32-56(2)48(62)64-44/h3-18,37-38,43-44H,19-32H2,1-2H3
InChIKeyZXYKEHHBVKSQQI-UHFFFAOYSA-N
XLogP7.62
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.99
LogP ≤ 57.62
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[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate?
The IUPAC name of bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate (CID 88631358) is bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate.
What is the SMILES notation for bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate?
The canonical SMILES for bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate is CN1CC(CCN2CCC(C(OC(=O)C(=O)OC(c3ccc(F)cc3)(c3ccc(F)cc3)C3CCN(CCC4CN(C)C(=O)O4)CC3)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)OC1=O.
What is the InChIKey of bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate?
The InChIKey is ZXYKEHHBVKSQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54F4N4O8/c1-55-31-43(63-47(55)61)23-29-57-25-19-37(20-26-57)49(33-3-11-39(51)12-4-33,34-5-13-40(52)14-6-34)65-45(59)46(60)66-50(35-7-15-41(53)16-8-35,36-9-17-42(54)18-10-36)38-21-27-58(28-22-38)30-24-44-32-56(2)48(62)64-44/h3-18,37-38,43-44H,19-32H2,1-2H3.
What are the key properties of bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate?
bis[bis(4-fluorophenyl)-[1-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate has a molecular weight of 914.99 g/mol, XLogP of 7.62, 14 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-[2-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)ethyl]piperidin-4-yl]methyl] oxalate is sourced from PubChem (CID 88631358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).