4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide

C26H28F3N5O4 — CID 159983877

About 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide

4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 159983877) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 159983877
• Molecular Formula: C26H28F3N5O4
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.21
• IUPAC Name: 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ncccc1-c1cc(C2COCCO2)nc(N2CCOCC2)c1.O=C(NC(F)(F)F)c1ccncc1
• InChI: InChI=1S/C19H23N3O3.C7H5F3N2O/c1-14-16(3-2-4-20-14)15-11-17(18-13-24-9-10-25-18)21-19(12-15)22-5-7-23-8-6-22;8-7(9,10)12-6(13)5-1-3-11-4-2-5/h2-4,11-12,18H,5-10,13H2,1H3;1-4H,(H,12,13)
• InChIKey: OGBWYOPKOZOMCT-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 98.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide (CID 159983877) is 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide is Cc1ncccc1-c1cc(C2COCCO2)nc(N2CCOCC2)c1.O=C(NC(F)(F)F)c1ccncc1.

What is the InChIKey of 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is OGBWYOPKOZOMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3.C7H5F3N2O/c1-14-16(3-2-4-20-14)15-11-17(18-13-24-9-10-25-18)21-19(12-15)22-5-7-23-8-6-22;8-7(9,10)12-6(13)5-1-3-11-4-2-5/h2-4,11-12,18H,5-10,13H2,1H3;1-4H,(H,12,13).

What are the key properties of 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide?

4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 531.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(1,4-dioxan-2-yl)-4-(2-methyl-3-pyridinyl)-2-pyridinyl]morpholine;N-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 159983877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).