N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide

C25H23F2N3O3 — CID 42868739

About N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide (PubChem CID 42868739) has the molecular formula C25H23F2N3O3 and a molecular weight of 451.47 g/mol. Its IUPAC name is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide
• PubChem CID: 42868739
• Molecular Formula: C25H23F2N3O3
• Molecular Weight: 451.47 g/mol
• Exact Mass: 451.17
• IUPAC Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide
• SMILES: O=C(COc1ccccc1)Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O
• InChI: InChI=1S/C25H23F2N3O3/c26-20-12-11-18(15-21(20)27)16-29-13-6-14-30(25(29)32)23-10-5-4-9-22(23)28-24(31)17-33-19-7-2-1-3-8-19/h1-5,7-12,15H,6,13-14,16-17H2,(H,28,31)
• InChIKey: WKSBIMNUWAWYQE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.47
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide?

The IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide (CID 42868739) is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide.

What is the SMILES notation for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide?

The canonical SMILES for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide is O=C(COc1ccccc1)Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O.

What is the InChIKey of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide?

The InChIKey is WKSBIMNUWAWYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O3/c26-20-12-11-18(15-21(20)27)16-29-13-6-14-30(25(29)32)23-10-5-4-9-22(23)28-24(31)17-33-19-7-2-1-3-8-19/h1-5,7-12,15H,6,13-14,16-17H2,(H,28,31).

What are the key properties of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide?

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide has a molecular weight of 451.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-phenoxyacetamide is sourced from PubChem (CID 42868739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).