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

C25H22F2N4O4 — CID 46069810

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

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide (PubChem CID 46069810) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 46069810
• Molecular Formula: C25H22F2N4O4
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.16
• IUPAC Name: N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H22F2N4O4/c1-16-7-9-18(14-23(16)31(34)35)24(32)28-21-5-2-3-6-22(21)30-12-4-11-29(25(30)33)15-17-8-10-19(26)20(27)13-17/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,28,32)
• InChIKey: HTUGURIMRKKXRX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide (CID 46069810) is N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide.

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

The canonical SMILES for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccccc2N2CCCN(Cc3ccc(F)c(F)c3)C2=O)cc1[N+](=O)[O-].

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

The InChIKey is HTUGURIMRKKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c1-16-7-9-18(14-23(16)31(34)35)24(32)28-21-5-2-3-6-22(21)30-12-4-11-29(25(30)33)15-17-8-10-19(26)20(27)13-17/h2-3,5-10,13-14H,4,11-12,15H2,1H3,(H,28,32).

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

N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide has a molecular weight of 480.47 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 46069810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).