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

C25H20F5N3O2 — CID 46040906

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

N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (PubChem CID 46040906) has the molecular formula C25H20F5N3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 46040906
• Molecular Formula: C25H20F5N3O2
• Molecular Weight: 489.44 g/mol
• Exact Mass: 489.15
• IUPAC Name: N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc(N2CCCN(Cc3cc(F)cc(F)c3)C2=O)cc1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H20F5N3O2/c26-19-12-16(13-20(27)14-19)15-32-10-1-11-33(24(32)35)22-8-6-21(7-9-22)31-23(34)17-2-4-18(5-3-17)25(28,29)30/h2-9,12-14H,1,10-11,15H2,(H,31,34)
• InChIKey: JIPRZPPGTBGDFJ-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide (CID 46040906) is N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide.

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

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

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

The InChIKey is JIPRZPPGTBGDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O2/c26-19-12-16(13-20(27)14-19)15-32-10-1-11-33(24(32)35)22-8-6-21(7-9-22)31-23(34)17-2-4-18(5-3-17)25(28,29)30/h2-9,12-14H,1,10-11,15H2,(H,31,34).

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

N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 489.44 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-[(3,5-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 46040906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).