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

C34H30F3N5O4 — CID 83279176

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

1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 83279176) has the molecular formula C34H30F3N5O4 and a molecular weight of 629.64 g/mol. Its IUPAC name is 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 83279176
• Molecular Formula: C34H30F3N5O4
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.22
• IUPAC Name: 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
• SMILES: O=C(COCc1ccccc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1
• InChI: InChI=1S/C34H30F3N5O4/c35-34(36,37)28-10-4-8-25(18-28)27-12-13-31-38-33(26-9-5-11-29(19-26)42(44)45)30(41(31)20-27)21-39-14-16-40(17-15-39)32(43)23-46-22-24-6-2-1-3-7-24/h1-13,18-20H,14-17,21-23H2
• InChIKey: WJLCVDNDOIXOLK-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 93.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	6.46
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 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 83279176) is 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone.

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

The canonical SMILES for 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4cccc(C(F)(F)F)c4)cn23)CC1.

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

The InChIKey is WJLCVDNDOIXOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O4/c35-34(36,37)28-10-4-8-25(18-28)27-12-13-31-38-33(26-9-5-11-29(19-26)42(44)45)30(41(31)20-27)21-39-14-16-40(17-15-39)32(43)23-46-22-24-6-2-1-3-7-24/h1-13,18-20H,14-17,21-23H2.

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

1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 629.64 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(3-nitrophenyl)-6-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 83279176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).