N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide

C22H20Cl2N4O4 — CID 4273182

About N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide (PubChem CID 4273182) has the molecular formula C22H20Cl2N4O4 and a molecular weight of 475.33 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide
• PubChem CID: 4273182
• Molecular Formula: C22H20Cl2N4O4
• Molecular Weight: 475.33 g/mol
• Exact Mass: 474.09
• IUPAC Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1
• InChI: InChI=1S/C22H20Cl2N4O4/c23-17-4-2-1-3-15(17)14-26-9-11-27(12-10-26)19-6-5-16(13-18(19)24)25-22(29)20-7-8-21(32-20)28(30)31/h1-8,13H,9-12,14H2,(H,25,29)
• InChIKey: WDTLOOVGKRWTEF-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 91.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.33
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide (CID 4273182) is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide is O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1ccc([N+](=O)[O-])o1.

What is the InChIKey of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?

The InChIKey is WDTLOOVGKRWTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O4/c23-17-4-2-1-3-15(17)14-26-9-11-27(12-10-26)19-6-5-16(13-18(19)24)25-22(29)20-7-8-21(32-20)28(30)31/h1-8,13H,9-12,14H2,(H,25,29).

What are the key properties of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide?

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide has a molecular weight of 475.33 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 4273182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).