N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

C25H24Cl3N3O3 — CID 17319211

About N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (PubChem CID 17319211) has the molecular formula C25H24Cl3N3O3 and a molecular weight of 520.84 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 17319211
• Molecular Formula: C25H24Cl3N3O3
• Molecular Weight: 520.84 g/mol
• Exact Mass: 519.09
• IUPAC Name: N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide
• SMILES: CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1
• InChI: InChI=1S/C25H24Cl3N3O3/c1-15(2)25(33)31-12-10-30(11-13-31)20-7-6-16(14-19(20)27)29-24(32)22-9-8-21(34-22)17-4-3-5-18(26)23(17)28/h3-9,14-15H,10-13H2,1-2H3,(H,29,32)
• InChIKey: GFCAWVHRBVKURF-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.84
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide (CID 17319211) is N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc(Cl)c4Cl)o3)cc2Cl)CC1.

What is the InChIKey of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

The InChIKey is GFCAWVHRBVKURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N3O3/c1-15(2)25(33)31-12-10-30(11-13-31)20-7-6-16(14-19(20)27)29-24(32)22-9-8-21(34-22)17-4-3-5-18(26)23(17)28/h3-9,14-15H,10-13H2,1-2H3,(H,29,32).

What are the key properties of N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide?

N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide has a molecular weight of 520.84 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-5-(2,3-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17319211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).