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

C33H28F3N5O4 — CID 83275121

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

[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 83275121) has the molecular formula C33H28F3N5O4 and a molecular weight of 615.61 g/mol. Its IUPAC name is [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• PubChem CID: 83275121
• Molecular Formula: C33H28F3N5O4
• Molecular Weight: 615.61 g/mol
• Exact Mass: 615.21
• IUPAC Name: [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1
• InChI: InChI=1S/C33H28F3N5O4/c1-45-28-12-7-22(8-13-28)31-29(40-20-25(9-14-30(40)37-31)24-3-2-4-27(19-24)41(43)44)21-38-15-17-39(18-16-38)32(42)23-5-10-26(11-6-23)33(34,35)36/h2-14,19-20H,15-18,21H2,1H3
• InChIKey: NHXGDCQWLMQOMK-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.61
LogP ≤ 5	6.56
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 [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 83275121) is [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccc(-c2nc3ccc(-c4cccc([N+](=O)[O-])c4)cn3c2CN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1.

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

The InChIKey is NHXGDCQWLMQOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N5O4/c1-45-28-12-7-22(8-13-28)31-29(40-20-25(9-14-30(40)37-31)24-3-2-4-27(19-24)41(43)44)21-38-15-17-39(18-16-38)32(42)23-5-10-26(11-6-23)33(34,35)36/h2-14,19-20H,15-18,21H2,1H3.

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

[4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 615.61 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(4-methoxyphenyl)-6-(3-nitrophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 83275121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).