2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone

C28H26F3N5O4 — CID 83274417

About 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 83274417) has the molecular formula C28H26F3N5O4 and a molecular weight of 553.54 g/mol. Its IUPAC name is 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 83274417
• Molecular Formula: C28H26F3N5O4
• Molecular Weight: 553.54 g/mol
• Exact Mass: 553.19
• IUPAC Name: 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone
• SMILES: COCC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1
• InChI: InChI=1S/C28H26F3N5O4/c1-40-18-26(37)34-12-10-33(11-13-34)17-24-27(20-5-3-7-23(15-20)36(38)39)32-25-9-8-21(16-35(24)25)19-4-2-6-22(14-19)28(29,30)31/h2-9,14-16H,10-13,17-18H2,1H3
• InChIKey: CLAQJHKHUYQXHI-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone (CID 83274417) is 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1.

What is the InChIKey of 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone?

The InChIKey is CLAQJHKHUYQXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4/c1-40-18-26(37)34-12-10-33(11-13-34)17-24-27(20-5-3-7-23(15-20)36(38)39)32-25-9-8-21(16-35(24)25)19-4-2-6-22(14-19)28(29,30)31/h2-9,14-16H,10-13,17-18H2,1H3.

What are the key properties of 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone?

2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 553.54 g/mol, XLogP of 4.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 83274417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).