N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

C25H31F3N4O4 — CID 155883362

About N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide

N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883362) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883362
• Molecular Formula: C25H31F3N4O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.23
• IUPAC Name: N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• SMILES: CCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1
• InChI: InChI=1S/C25H31F3N4O4/c1-4-35-9-10-36-22-8-6-17(14-29-22)20-12-21(33)32-23(31-20)18-11-16(13-30-24(34)15(2)3)5-7-19(18)25(26,27)28/h5-8,11,14-15,20,23,31H,4,9-10,12-13H2,1-3H3,(H,30,34)(H,32,33)
• InChIKey: VGNAFGUTLMJICF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883362) is N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)cn1.

What is the InChIKey of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The InChIKey is VGNAFGUTLMJICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-4-35-9-10-36-22-8-6-17(14-29-22)20-12-21(33)32-23(31-20)18-11-16(13-30-24(34)15(2)3)5-7-19(18)25(26,27)28/h5-8,11,14-15,20,23,31H,4,9-10,12-13H2,1-3H3,(H,30,34)(H,32,33).

What are the key properties of N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 508.54 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[6-(2-ethoxyethoxy)-3-pyridinyl]-6-oxo-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).