(4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one

C20H16F2N2O2 — CID 118008776

IUPAC(4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cccc(C#CC3CC(F)(F)C3)n2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C20H16F2N2O2/c21-20(22)11-13(12-20)9-10-15-7-4-8-16(23-15)17-18(26-19(25)24-17)14-5-2-1-3-6-14/h1-8,13,17-18H,11-12H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyGUBGGJRQXDZATQ-QZTJIDSGSA-N
MW354.36 g/mol
LogP4.00
Rot. Bonds2

About (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one

(4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 118008776) has the molecular formula C20H16F2N2O2 and a molecular weight of 354.36 g/mol. Its IUPAC name is (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
PubChem CID118008776
Molecular FormulaC20H16F2N2O2
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cccc(C#CC3CC(F)(F)C3)n2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C20H16F2N2O2/c21-20(22)11-13(12-20)9-10-15-7-4-8-16(23-15)17-18(26-19(25)24-17)14-5-2-1-3-6-14/h1-8,13,17-18H,11-12H2,(H,24,25)/t17-,18-/m1/s1
InChIKeyGUBGGJRQXDZATQ-QZTJIDSGSA-N
XLogP4.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.00
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-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one (CID 118008776) is (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one is O=C1N[C@H](c2cccc(C#CC3CC(F)(F)C3)n2)[C@@H](c2ccccc2)O1.
What is the InChIKey of (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is GUBGGJRQXDZATQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H16F2N2O2/c21-20(22)11-13(12-20)9-10-15-7-4-8-16(23-15)17-18(26-19(25)24-17)14-5-2-1-3-6-14/h1-8,13,17-18H,11-12H2,(H,24,25)/t17-,18-/m1/s1.
What are the key properties of (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?
(4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 354.36 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[6-[2-(3,3-difluorocyclobutyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118008776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).