(4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one

C22H14ClFN2O2 — CID 69083958

IUPAC(4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cc(C#Cc3cccc(Cl)c3)ccn2)[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C22H14ClFN2O2/c23-17-3-1-2-14(12-17)4-5-15-10-11-25-19(13-15)20-21(28-22(27)26-20)16-6-8-18(24)9-7-16/h1-3,6-13,20-21H,(H,26,27)/t20-,21-/m1/s1
InChIKeyHFISXMKYYWAXKW-NHCUHLMSSA-N
MW392.82 g/mol
LogP4.80
Rot. Bonds2

About (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one

(4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one (PubChem CID 69083958) has the molecular formula C22H14ClFN2O2 and a molecular weight of 392.82 g/mol. Its IUPAC name is (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
PubChem CID69083958
Molecular FormulaC22H14ClFN2O2
Molecular Weight392.82 g/mol
Exact Mass392.07
IUPAC Name(4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cc(C#Cc3cccc(Cl)c3)ccn2)[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C22H14ClFN2O2/c23-17-3-1-2-14(12-17)4-5-15-10-11-25-19(13-15)20-21(28-22(27)26-20)16-6-8-18(24)9-7-16/h1-3,6-13,20-21H,(H,26,27)/t20-,21-/m1/s1
InChIKeyHFISXMKYYWAXKW-NHCUHLMSSA-N
XLogP4.80
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one (CID 69083958) is (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one is O=C1N[C@H](c2cc(C#Cc3cccc(Cl)c3)ccn2)[C@@H](c2ccc(F)cc2)O1.
What is the InChIKey of (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is HFISXMKYYWAXKW-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H14ClFN2O2/c23-17-3-1-2-14(12-17)4-5-15-10-11-25-19(13-15)20-21(28-22(27)26-20)16-6-8-18(24)9-7-16/h1-3,6-13,20-21H,(H,26,27)/t20-,21-/m1/s1.
What are the key properties of (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one?
(4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 392.82 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[4-[2-(3-chlorophenyl)ethynyl]-2-pyridinyl]-5-(4-fluorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 69083958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).