N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide

C25H23ClFN3O2 — CID 46069959

About N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide

N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide (PubChem CID 46069959) has the molecular formula C25H23ClFN3O2 and a molecular weight of 451.93 g/mol. Its IUPAC name is N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 46069959
• Molecular Formula: C25H23ClFN3O2
• Molecular Weight: 451.93 g/mol
• Exact Mass: 451.15
• IUPAC Name: N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide
• SMILES: O=C(Cc1ccc(F)cc1)Nc1cccc(N2CCCN(Cc3ccccc3Cl)C2=O)c1
• InChI: InChI=1S/C25H23ClFN3O2/c26-23-8-2-1-5-19(23)17-29-13-4-14-30(25(29)32)22-7-3-6-21(16-22)28-24(31)15-18-9-11-20(27)12-10-18/h1-3,5-12,16H,4,13-15,17H2,(H,28,31)
• InChIKey: PQSSOOZGCYWVPT-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.93
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide (CID 46069959) is N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide.

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

The canonical SMILES for N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1cccc(N2CCCN(Cc3ccccc3Cl)C2=O)c1.

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

The InChIKey is PQSSOOZGCYWVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2/c26-23-8-2-1-5-19(23)17-29-13-4-14-30(25(29)32)22-7-3-6-21(16-22)28-24(31)15-18-9-11-20(27)12-10-18/h1-3,5-12,16H,4,13-15,17H2,(H,28,31).

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

N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 451.93 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 46069959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).