3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

C24H19Cl2F2N3O2 — CID 46040918

About 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide

3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 46040918) has the molecular formula C24H19Cl2F2N3O2 and a molecular weight of 490.34 g/mol. Its IUPAC name is 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• PubChem CID: 46040918
• Molecular Formula: C24H19Cl2F2N3O2
• Molecular Weight: 490.34 g/mol
• Exact Mass: 489.08
• IUPAC Name: 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cc(F)cc(F)c3)C2=O)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H19Cl2F2N3O2/c25-21-7-2-16(12-22(21)26)23(32)29-19-3-5-20(6-4-19)31-9-1-8-30(24(31)33)14-15-10-17(27)13-18(28)11-15/h2-7,10-13H,1,8-9,14H2,(H,29,32)
• InChIKey: FKDPNVPZECUOQK-UHFFFAOYSA-N
• XLogP: 6.36
• 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	490.34
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide (CID 46040918) is 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCCN(Cc3cc(F)cc(F)c3)C2=O)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

The InChIKey is FKDPNVPZECUOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F2N3O2/c25-21-7-2-16(12-22(21)26)23(32)29-19-3-5-20(6-4-19)31-9-1-8-30(24(31)33)14-15-10-17(27)13-18(28)11-15/h2-7,10-13H,1,8-9,14H2,(H,29,32).

What are the key properties of 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide?

3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 490.34 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 46040918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).