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

C32H25F4N5O3 — CID 83279111

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

[4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 83279111) has the molecular formula C32H25F4N5O3 and a molecular weight of 603.58 g/mol. Its IUPAC name is [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• PubChem CID: 83279111
• Molecular Formula: C32H25F4N5O3
• Molecular Weight: 603.58 g/mol
• Exact Mass: 603.19
• IUPAC Name: [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone
• SMILES: O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1
• InChI: InChI=1S/C32H25F4N5O3/c33-26-10-7-21(8-11-26)30-28(20-38-13-15-39(16-14-38)31(42)23-4-2-6-27(18-23)41(43)44)40-19-24(9-12-29(40)37-30)22-3-1-5-25(17-22)32(34,35)36/h1-12,17-19H,13-16,20H2
• InChIKey: HHZZZZPCRQQUGL-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 83.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.58
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 83279111) is [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

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

The canonical SMILES for [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(F)cc3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1.

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

The InChIKey is HHZZZZPCRQQUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4N5O3/c33-26-10-7-21(8-11-26)30-28(20-38-13-15-39(16-14-38)31(42)23-4-2-6-27(18-23)41(43)44)40-19-24(9-12-29(40)37-30)22-3-1-5-25(17-22)32(34,35)36/h1-12,17-19H,13-16,20H2.

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

[4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 603.58 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 83279111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).