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

C26H32F4N4O4 — CID 155883515

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

N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 155883515) has the molecular formula C26H32F4N4O4 and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 155883515
• Molecular Formula: C26H32F4N4O4
• Molecular Weight: 540.56 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• SMILES: CCCOCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1
• InChI: InChI=1S/C26H32F4N4O4/c1-4-9-37-10-11-38-21-8-6-16(13-31-21)19-12-20(35)34-24(33-19)22-18(26(28,29)30)7-5-17(23(22)27)14-32-25(36)15(2)3/h5-8,13,15,19,24,33H,4,9-12,14H2,1-3H3,(H,32,36)(H,34,35)
• InChIKey: YUDVMJXBTUMDLL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.56
LogP ≤ 5	4.17
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-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 155883515) is N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

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

The canonical SMILES for N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CCCOCCOc1ccc(C2CC(=O)NC(c3c(C(F)(F)F)ccc(CNC(=O)C(C)C)c3F)N2)cn1.

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

The InChIKey is YUDVMJXBTUMDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N4O4/c1-4-9-37-10-11-38-21-8-6-16(13-31-21)19-12-20(35)34-24(33-19)22-18(26(28,29)30)7-5-17(23(22)27)14-32-25(36)15(2)3/h5-8,13,15,19,24,33H,4,9-12,14H2,1-3H3,(H,32,36)(H,34,35).

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

N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 540.56 g/mol, XLogP of 4.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-fluoro-3-[4-oxo-6-[6-(2-propoxyethoxy)-3-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).