(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

C38H41FN6O3 — CID 54338674

About (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 54338674) has the molecular formula C38H41FN6O3 and a molecular weight of 648.78 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 54338674
• Molecular Formula: C38H41FN6O3
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.32
• IUPAC Name: (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CN1CCN(C2=C(c3cccc4ccccc34)CN(Cc3cncn3CC3CCN(C(=O)OCc4ccc(F)cc4)CC3)C2=C=O)CC1
• InChI: InChI=1S/C38H41FN6O3/c1-41-17-19-42(20-18-41)37-35(34-8-4-6-30-5-2-3-7-33(30)34)24-44(36(37)25-46)23-32-21-40-27-45(32)22-28-13-15-43(16-14-28)38(47)48-26-29-9-11-31(39)12-10-29/h2-12,21,27-28H,13-20,22-24,26H2,1H3
• InChIKey: TXJBWDXNPIXVSU-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 74.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (CID 54338674) is (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is CN1CCN(C2=C(c3cccc4ccccc34)CN(Cc3cncn3CC3CCN(C(=O)OCc4ccc(F)cc4)CC3)C2=C=O)CC1.

What is the InChIKey of (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is TXJBWDXNPIXVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN6O3/c1-41-17-19-42(20-18-41)37-35(34-8-4-6-30-5-2-3-7-33(30)34)24-44(36(37)25-46)23-32-21-40-27-45(32)22-28-13-15-43(16-14-28)38(47)48-26-29-9-11-31(39)12-10-29/h2-12,21,27-28H,13-20,22-24,26H2,1H3.

What are the key properties of (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?

(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 648.78 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 54338674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).