N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide

C26H25F2N3O4 — CID 42868666

About N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide

N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide (PubChem CID 42868666) has the molecular formula C26H25F2N3O4 and a molecular weight of 481.50 g/mol. Its IUPAC name is N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide
• PubChem CID: 42868666
• Molecular Formula: C26H25F2N3O4
• Molecular Weight: 481.50 g/mol
• Exact Mass: 481.18
• IUPAC Name: N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide
• SMILES: COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCN(Cc4cc(F)ccc4F)C3=O)cc2)c1
• InChI: InChI=1S/C26H25F2N3O4/c1-34-22-13-17(14-23(15-22)35-2)25(32)29-20-5-7-21(8-6-20)31-11-3-10-30(26(31)33)16-18-12-19(27)4-9-24(18)28/h4-9,12-15H,3,10-11,16H2,1-2H3,(H,29,32)
• InChIKey: YHOIBDOZBTYEQO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide?

The IUPAC name of N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide (CID 42868666) is N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide.

What is the SMILES notation for N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide?

The canonical SMILES for N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCN(Cc4cc(F)ccc4F)C3=O)cc2)c1.

What is the InChIKey of N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide?

The InChIKey is YHOIBDOZBTYEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-34-22-13-17(14-23(15-22)35-2)25(32)29-20-5-7-21(8-6-20)31-11-3-10-30(26(31)33)16-18-12-19(27)4-9-24(18)28/h4-9,12-15H,3,10-11,16H2,1-2H3,(H,29,32).

What are the key properties of N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide?

N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide has a molecular weight of 481.50 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(2,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 42868666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).