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

C22H19F3N2O2 — CID 118008791

IUPAC(4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#CC3CCC(F)(F)CC3)c2)[C@@H](c2cccc(F)c2)O1
InChIInChI=1S/C22H19F3N2O2/c23-18-3-1-2-16(11-18)20-19(27-21(28)29-20)17-10-15(12-26-13-17)5-4-14-6-8-22(24,25)9-7-14/h1-3,10-14,19-20H,6-9H2,(H,27,28)/t19-,20-/m1/s1
InChIKeyVWOJCWQJVQPWLM-WOJBJXKFSA-N
MW400.40 g/mol
LogP4.92
Rot. Bonds2

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

(4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one (PubChem CID 118008791) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one
PubChem CID118008791
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name(4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#CC3CCC(F)(F)CC3)c2)[C@@H](c2cccc(F)c2)O1
InChIInChI=1S/C22H19F3N2O2/c23-18-3-1-2-16(11-18)20-19(27-21(28)29-20)17-10-15(12-26-13-17)5-4-14-6-8-22(24,25)9-7-14/h1-3,10-14,19-20H,6-9H2,(H,27,28)/t19-,20-/m1/s1
InChIKeyVWOJCWQJVQPWLM-WOJBJXKFSA-N
XLogP4.92
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one (CID 118008791) is (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one is O=C1N[C@H](c2cncc(C#CC3CCC(F)(F)CC3)c2)[C@@H](c2cccc(F)c2)O1.
What is the InChIKey of (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is VWOJCWQJVQPWLM-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-18-3-1-2-16(11-18)20-19(27-21(28)29-20)17-10-15(12-26-13-17)5-4-14-6-8-22(24,25)9-7-14/h1-3,10-14,19-20H,6-9H2,(H,27,28)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one?
(4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 400.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-[5-[2-(4,4-difluorocyclohexyl)ethynyl]-3-pyridinyl]-5-(3-fluorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 118008791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).