[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

C31H31FN4O5 — CID 4572338

About [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone

[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 4572338) has the molecular formula C31H31FN4O5 and a molecular weight of 558.61 g/mol. Its IUPAC name is [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• PubChem CID: 4572338
• Molecular Formula: C31H31FN4O5
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.23
• IUPAC Name: [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
• SMILES: COc1ccc(CN(Cc2cccc(F)c2)Cc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1
• InChI: InChI=1S/C31H31FN4O5/c1-40-28-11-5-23(6-12-28)20-33(21-24-3-2-4-25(32)19-24)22-29-13-14-30(41-29)31(37)35-17-15-34(16-18-35)26-7-9-27(10-8-26)36(38)39/h2-14,19H,15-18,20-22H2,1H3
• InChIKey: SLKNUEQDUJZCQE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 92.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	5.50
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The IUPAC name of [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 4572338) is [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The canonical SMILES for [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(CN(Cc2cccc(F)c2)Cc2ccc(C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)o2)cc1.

What is the InChIKey of [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

The InChIKey is SLKNUEQDUJZCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O5/c1-40-28-11-5-23(6-12-28)20-33(21-24-3-2-4-25(32)19-24)22-29-13-14-30(41-29)31(37)35-17-15-34(16-18-35)26-7-9-27(10-8-26)36(38)39/h2-14,19H,15-18,20-22H2,1H3.

What are the key properties of [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone?

[5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 558.61 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(3-fluorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4572338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).