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

C24H21ClFN3O2 — CID 42868781

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

N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide (PubChem CID 42868781) has the molecular formula C24H21ClFN3O2 and a molecular weight of 437.90 g/mol. Its IUPAC name is N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide
• PubChem CID: 42868781
• Molecular Formula: C24H21ClFN3O2
• Molecular Weight: 437.90 g/mol
• Exact Mass: 437.13
• IUPAC Name: N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide
• SMILES: O=C(Nc1cccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)c1)c1ccc(F)cc1
• InChI: InChI=1S/C24H21ClFN3O2/c25-19-5-1-4-17(14-19)16-28-12-3-13-29(24(28)31)22-7-2-6-21(15-22)27-23(30)18-8-10-20(26)11-9-18/h1-2,4-11,14-15H,3,12-13,16H2,(H,27,30)
• InChIKey: CLGHNVFUVQLUBO-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.90
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide (CID 42868781) is N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide.

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

The canonical SMILES for N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide is O=C(Nc1cccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)c1)c1ccc(F)cc1.

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

The InChIKey is CLGHNVFUVQLUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN3O2/c25-19-5-1-4-17(14-19)16-28-12-3-13-29(24(28)31)22-7-2-6-21(15-22)27-23(30)18-8-10-20(26)11-9-18/h1-2,4-11,14-15H,3,12-13,16H2,(H,27,30).

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

N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide has a molecular weight of 437.90 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-fluorobenzamide is sourced from PubChem (CID 42868781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).