N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide

C27H27F2N3O4 — CID 46070492

About N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide

N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide (PubChem CID 46070492) has the molecular formula C27H27F2N3O4 and a molecular weight of 495.53 g/mol. Its IUPAC name is N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide
• PubChem CID: 46070492
• Molecular Formula: C27H27F2N3O4
• Molecular Weight: 495.53 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide
• SMILES: COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccc(F)cc3F)C2=O)cc(OC)c1
• InChI: InChI=1S/C27H27F2N3O4/c1-17-5-8-25(24(11-17)30-26(33)22-7-6-19(28)14-23(22)29)32-10-4-9-31(27(32)34)16-18-12-20(35-2)15-21(13-18)36-3/h5-8,11-15H,4,9-10,16H2,1-3H3,(H,30,33)
• InChIKey: AMEYCVHQTOPEMW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 71.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.53
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide?

The IUPAC name of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide (CID 46070492) is N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide.

What is the SMILES notation for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide?

The canonical SMILES for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide is COc1cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccc(F)cc3F)C2=O)cc(OC)c1.

What is the InChIKey of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide?

The InChIKey is AMEYCVHQTOPEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O4/c1-17-5-8-25(24(11-17)30-26(33)22-7-6-19(28)14-23(22)29)32-10-4-9-31(27(32)34)16-18-12-20(35-2)15-21(13-18)36-3/h5-8,11-15H,4,9-10,16H2,1-3H3,(H,30,33).

What are the key properties of N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide?

N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide has a molecular weight of 495.53 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 46070492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).