1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione

C35H32F4N4O4 — CID 71761189

About 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione (PubChem CID 71761189) has the molecular formula C35H32F4N4O4 and a molecular weight of 648.66 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione.

Molecular Properties

• Compound Name: 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
• PubChem CID: 71761189
• Molecular Formula: C35H32F4N4O4
• Molecular Weight: 648.66 g/mol
• Exact Mass: 648.24
• IUPAC Name: 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione
• SMILES: CN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4c(F)cc(F)cc4F)cn(Cc4ccccc4F)c3=O)CC2)cc1
• InChI: InChI=1S/C35H32F4N4O4/c1-40(2)25-7-9-26(10-8-25)41-11-13-42(14-12-41)35(47)33(45)19-32(44)28-16-22(15-27-30(38)17-24(36)18-31(27)39)20-43(34(28)46)21-23-5-3-4-6-29(23)37/h3-10,16-18,20H,11-15,19,21H2,1-2H3
• InChIKey: YZHMXMDXXRCVBA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 82.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

The IUPAC name of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione (CID 71761189) is 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione.

What is the SMILES notation for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

The canonical SMILES for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione is CN(C)c1ccc(N2CCN(C(=O)C(=O)CC(=O)c3cc(Cc4c(F)cc(F)cc4F)cn(Cc4ccccc4F)c3=O)CC2)cc1.

What is the InChIKey of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

The InChIKey is YZHMXMDXXRCVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4N4O4/c1-40(2)25-7-9-26(10-8-25)41-11-13-42(14-12-41)35(47)33(45)19-32(44)28-16-22(15-27-30(38)17-24(36)18-31(27)39)20-43(34(28)46)21-23-5-3-4-6-29(23)37/h3-10,16-18,20H,11-15,19,21H2,1-2H3.

What are the key properties of 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione?

1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione has a molecular weight of 648.66 g/mol, XLogP of 4.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(dimethylamino)phenyl]piperazin-1-yl]-4-[1-[(2-fluorophenyl)methyl]-2-oxo-5-[(2,4,6-trifluorophenyl)methyl]-3-pyridinyl]butane-1,2,4-trione is sourced from PubChem (CID 71761189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).