5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one

C32H28F2N4O5 — CID 142917725

About 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one (PubChem CID 142917725) has the molecular formula C32H28F2N4O5 and a molecular weight of 586.60 g/mol. Its IUPAC name is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one.

Molecular Properties

• Compound Name: 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
• PubChem CID: 142917725
• Molecular Formula: C32H28F2N4O5
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.20
• IUPAC Name: 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one
• SMILES: CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc([N+](=O)[O-])cc3c2=O)CC1
• InChI: InChI=1S/C32H28F2N4O5/c1-20-35-32(23-2-6-25(33)7-3-23,24-4-8-26(34)9-5-24)31(40)37(20)17-21-12-14-36(15-13-21)18-22-19-43-29-11-10-27(38(41)42)16-28(29)30(22)39/h2-11,16,19,21H,12-15,17-18H2,1H3
• InChIKey: TUJXOKNHTSGCRH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 109.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.40
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 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?

The IUPAC name of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one (CID 142917725) is 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one.

What is the SMILES notation for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?

The canonical SMILES for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one is CC1=NC(c2ccc(F)cc2)(c2ccc(F)cc2)C(=O)N1CC1CCN(Cc2coc3ccc([N+](=O)[O-])cc3c2=O)CC1.

What is the InChIKey of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?

The InChIKey is TUJXOKNHTSGCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O5/c1-20-35-32(23-2-6-25(33)7-3-23,24-4-8-26(34)9-5-24)31(40)37(20)17-21-12-14-36(15-13-21)18-22-19-43-29-11-10-27(38(41)42)16-28(29)30(22)39/h2-11,16,19,21H,12-15,17-18H2,1H3.

What are the key properties of 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one?

5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one has a molecular weight of 586.60 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-bis(4-fluorophenyl)-2-methyl-3-[[1-[(6-nitro-4-oxochromen-3-yl)methyl]piperidin-4-yl]methyl]imidazol-4-one is sourced from PubChem (CID 142917725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).