N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide

C27H28FN3O2 — CID 46070539

About N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide

N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide (PubChem CID 46070539) has the molecular formula C27H28FN3O2 and a molecular weight of 445.54 g/mol. Its IUPAC name is N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide
• PubChem CID: 46070539
• Molecular Formula: C27H28FN3O2
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.22
• IUPAC Name: N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide
• SMILES: Cc1cc(C)cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccccc3F)C2=O)c1
• InChI: InChI=1S/C27H28FN3O2/c1-18-9-10-25(24(16-18)29-26(32)22-7-4-5-8-23(22)28)31-12-6-11-30(27(31)33)17-21-14-19(2)13-20(3)15-21/h4-5,7-10,13-16H,6,11-12,17H2,1-3H3,(H,29,32)
• InChIKey: YTBOZWPLWONNBK-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide (CID 46070539) is N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide.

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

The canonical SMILES for N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide is Cc1cc(C)cc(CN2CCCN(c3ccc(C)cc3NC(=O)c3ccccc3F)C2=O)c1.

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

The InChIKey is YTBOZWPLWONNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O2/c1-18-9-10-25(24(16-18)29-26(32)22-7-4-5-8-23(22)28)31-12-6-11-30(27(31)33)17-21-14-19(2)13-20(3)15-21/h4-5,7-10,13-16H,6,11-12,17H2,1-3H3,(H,29,32).

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

N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide has a molecular weight of 445.54 g/mol, XLogP of 5.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,5-dimethylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 46070539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).