2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C30H30F3N3O3 — CID 160599200

About 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone

2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 160599200) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• PubChem CID: 160599200
• Molecular Formula: C30H30F3N3O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
• SMILES: C#CCC(CC)Oc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1
• InChI: InChI=1S/C30H30F3N3O3/c1-4-7-25(5-2)39-29-27(36-10-12-38-13-11-36)17-23(19-35-29)26-14-21(18-34-20(26)3)15-28(37)22-8-6-9-24(16-22)30(31,32)33/h1,6,8-9,14,16-19,25H,5,7,10-13,15H2,2-3H3
• InChIKey: REAVJXDHGXLABN-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 160599200) is 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

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

The canonical SMILES for 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone is C#CCC(CC)Oc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.

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

The InChIKey is REAVJXDHGXLABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-4-7-25(5-2)39-29-27(36-10-12-38-13-11-36)17-23(19-35-29)26-14-21(18-34-20(26)3)15-28(37)22-8-6-9-24(16-22)30(31,32)33/h1,6,8-9,14,16-19,25H,5,7,10-13,15H2,2-3H3.

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

2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 537.58 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(6-hex-5-yn-3-yloxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 160599200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).