2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C₂₆H₃₃F₃N₄O₄ — CID 155883427

About 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 155883427) has the molecular formula C₂₆H₃₃F₃N₄O₄ and a molecular weight of 522.57 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• PubChem CID: 155883427
• Molecular Formula: C₂₆H₃₃F₃N₄O₄
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.25
• IUPAC Name: 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
• SMILES: CCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nc1
• InChI: InChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-18-6-8-21(30-15-18)22-13-23(34)33-24(32-22)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,22,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34)
• InChIKey: BVUJRVPCNANUDM-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 101.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	4.03
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 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The IUPAC name of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 155883427) is 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

What is the SMILES notation for 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The canonical SMILES for 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CCCOCCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3C(F)(F)F)N2)nc1.

What is the InChIKey of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

The InChIKey is BVUJRVPCNANUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N4O4/c1-4-9-36-10-11-37-18-6-8-21(30-15-18)22-13-23(34)33-24(32-22)19-12-17(14-31-25(35)16(2)3)5-7-20(19)26(27,28)29/h5-8,12,15-16,22,24,32H,4,9-11,13-14H2,1-3H3,(H,31,35)(H,33,34).

What are the key properties of 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?

2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 522.57 g/mol, XLogP of 4.03, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[[3-[4-oxo-6-[5-(2-propoxyethoxy)-2-pyridinyl]-1,3-diazinan-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 155883427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155883427 — identifiers, structure, computed properties (public domain)

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