[3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

C24H24F3N3O2 — CID 166304502

About [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone

[3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (PubChem CID 166304502) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

Molecular Properties

• Compound Name: [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
• PubChem CID: 166304502
• Molecular Formula: C24H24F3N3O2
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.18
• IUPAC Name: [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone
• SMILES: C/C=C/CC1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1
• InChI: InChI=1S/C24H24F3N3O2/c1-3-4-7-16-8-6-11-30(14-16)23(31)19-13-20(28-22-21(19)15(2)29-32-22)17-9-5-10-18(12-17)24(25,26)27/h3-5,9-10,12-13,16H,6-8,11,14H2,1-2H3/b4-3+
• InChIKey: VFUKUBOTDGTIFN-ONEGZZNKSA-N
• XLogP: 6.04
• TPSA: 59.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

The IUPAC name of [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone (CID 166304502) is [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone.

What is the SMILES notation for [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

The canonical SMILES for [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is C/C=C/CC1CCCN(C(=O)c2cc(-c3cccc(C(F)(F)F)c3)nc3onc(C)c23)C1.

What is the InChIKey of [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

The InChIKey is VFUKUBOTDGTIFN-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-3-4-7-16-8-6-11-30(14-16)23(31)19-13-20(28-22-21(19)15(2)29-32-22)17-9-5-10-18(12-17)24(25,26)27/h3-5,9-10,12-13,16H,6-8,11,14H2,1-2H3/b4-3+.

What are the key properties of [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone?

[3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone has a molecular weight of 443.47 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(E)-but-2-enyl]piperidin-1-yl]-[3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-b]pyridin-4-yl]methanone is sourced from PubChem (CID 166304502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).