N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide

C24H26FN2O5P — CID 87893244

About N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide

N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide (PubChem CID 87893244) has the molecular formula C24H26FN2O5P and a molecular weight of 472.45 g/mol. Its IUPAC name is N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide.

Molecular Properties

• Compound Name: N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
• PubChem CID: 87893244
• Molecular Formula: C24H26FN2O5P
• Molecular Weight: 472.45 g/mol
• Exact Mass: 472.16
• IUPAC Name: N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide
• SMILES: CC1(C)COP(=O)(Cc2ccc(NC(=O)CCc3cnoc3-c3ccc(F)cc3)cc2)OC1
• InChI: InChI=1S/C24H26FN2O5P/c1-24(2)15-30-33(29,31-16-24)14-17-3-10-21(11-4-17)27-22(28)12-7-19-13-26-32-23(19)18-5-8-20(25)9-6-18/h3-6,8-11,13H,7,12,14-16H2,1-2H3,(H,27,28)
• InChIKey: HVVFXDMEGKCQML-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 90.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.45
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?

The IUPAC name of N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide (CID 87893244) is N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide.

What is the SMILES notation for N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?

The canonical SMILES for N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide is CC1(C)COP(=O)(Cc2ccc(NC(=O)CCc3cnoc3-c3ccc(F)cc3)cc2)OC1.

What is the InChIKey of N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?

The InChIKey is HVVFXDMEGKCQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN2O5P/c1-24(2)15-30-33(29,31-16-24)14-17-3-10-21(11-4-17)27-22(28)12-7-19-13-26-32-23(19)18-5-8-20(25)9-6-18/h3-6,8-11,13H,7,12,14-16H2,1-2H3,(H,27,28).

What are the key properties of N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide?

N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide has a molecular weight of 472.45 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)methyl]phenyl]-3-[5-(4-fluorophenyl)-1,2-oxazol-4-yl]propanamide is sourced from PubChem (CID 87893244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).