N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide

C25H21Cl2F2N3O2 — CID 46070529

About N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide

N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide (PubChem CID 46070529) has the molecular formula C25H21Cl2F2N3O2 and a molecular weight of 504.36 g/mol. Its IUPAC name is N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide
• PubChem CID: 46070529
• Molecular Formula: C25H21Cl2F2N3O2
• Molecular Weight: 504.36 g/mol
• Exact Mass: 503.10
• IUPAC Name: N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide
• SMILES: Cc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)c(NC(=O)c2c(F)cccc2F)c1
• InChI: InChI=1S/C25H21Cl2F2N3O2/c1-15-6-9-22(21(12-15)30-24(33)23-19(28)4-2-5-20(23)29)32-11-3-10-31(25(32)34)14-16-7-8-17(26)18(27)13-16/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,30,33)
• InChIKey: OVUPZXJEFNWLII-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.36
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide?

The IUPAC name of N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide (CID 46070529) is N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide.

What is the SMILES notation for N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide?

The canonical SMILES for N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide is Cc1ccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)c(NC(=O)c2c(F)cccc2F)c1.

What is the InChIKey of N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide?

The InChIKey is OVUPZXJEFNWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F2N3O2/c1-15-6-9-22(21(12-15)30-24(33)23-19(28)4-2-5-20(23)29)32-11-3-10-31(25(32)34)14-16-7-8-17(26)18(27)13-16/h2,4-9,12-13H,3,10-11,14H2,1H3,(H,30,33).

What are the key properties of N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide?

N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide has a molecular weight of 504.36 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,4-dichlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 46070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).