5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

C17H13ClF4N2O3 — CID 22261760

IUPAC5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(c2ccc(Cl)nc2)O1
InChIInChI=1S/C17H13ClF4N2O3/c18-13-5-4-10(8-23-13)14-12(24-16(25)26-14)7-9-2-1-3-11(6-9)27-17(21,22)15(19)20/h1-6,8,12,14-15H,7H2,(H,24,25)
InChIKeyWIPCUJFHRNQXKH-UHFFFAOYSA-N
MW404.75 g/mol
LogP4.36
Rot. Bonds6

About 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one

5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 22261760) has the molecular formula C17H13ClF4N2O3 and a molecular weight of 404.75 g/mol. Its IUPAC name is 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID22261760
Molecular FormulaC17H13ClF4N2O3
Molecular Weight404.75 g/mol
Exact Mass404.06
IUPAC Name5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(c2ccc(Cl)nc2)O1
InChIInChI=1S/C17H13ClF4N2O3/c18-13-5-4-10(8-23-13)14-12(24-16(25)26-14)7-9-2-1-3-11(6-9)27-17(21,22)15(19)20/h1-6,8,12,14-15H,7H2,(H,24,25)
InChIKeyWIPCUJFHRNQXKH-UHFFFAOYSA-N
XLogP4.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.75
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one (CID 22261760) is 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is O=C1NC(Cc2cccc(OC(F)(F)C(F)F)c2)C(c2ccc(Cl)nc2)O1.
What is the InChIKey of 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is WIPCUJFHRNQXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF4N2O3/c18-13-5-4-10(8-23-13)14-12(24-16(25)26-14)7-9-2-1-3-11(6-9)27-17(21,22)15(19)20/h1-6,8,12,14-15H,7H2,(H,24,25).
What are the key properties of 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one?
5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 404.75 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-pyridinyl)-4-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 22261760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).