2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C32H34F3N3O3 — CID 159585460

About 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159585460) has the molecular formula C32H34F3N3O3 and a molecular weight of 565.64 g/mol. Its IUPAC name is 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 159585460
• Molecular Formula: C32H34F3N3O3
• Molecular Weight: 565.64 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: C#CCCCCCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
• InChI: InChI=1S/C32H34F3N3O3/c1-3-4-5-6-7-8-14-41-31-29(38-12-15-40-16-13-38)20-26(22-37-31)28-17-24(21-36-23(28)2)18-30(39)25-10-9-11-27(19-25)32(33,34)35/h1,9-11,17,19-22H,4-8,12-16,18H2,2H3
• InChIKey: MJOBGJIGMDGNGG-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.64
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The IUPAC name of 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 159585460) is 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

What is the SMILES notation for 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The canonical SMILES for 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone is C#CCCCCCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.

What is the InChIKey of 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

The InChIKey is MJOBGJIGMDGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N3O3/c1-3-4-5-6-7-8-14-41-31-29(38-12-15-40-16-13-38)20-26(22-37-31)28-17-24(21-36-23(28)2)18-30(39)25-10-9-11-27(19-25)32(33,34)35/h1,9-11,17,19-22H,4-8,12-16,18H2,2H3.

What are the key properties of 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?

2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 565.64 g/mol, XLogP of 6.70, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-methyl-5-(5-morpholin-4-yl-6-oct-7-ynoxy-3-pyridinyl)-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159585460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).