3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C22H18Cl3N3O3 — CID 17118164

About 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide

3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17118164) has the molecular formula C22H18Cl3N3O3 and a molecular weight of 478.76 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
• PubChem CID: 17118164
• Molecular Formula: C22H18Cl3N3O3
• Molecular Weight: 478.76 g/mol
• Exact Mass: 477.04
• IUPAC Name: 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H18Cl3N3O3/c23-16-5-3-14(12-17(16)24)21(29)26-15-4-6-19(18(25)13-15)27-7-9-28(10-8-27)22(30)20-2-1-11-31-20/h1-6,11-13H,7-10H2,(H,26,29)
• InChIKey: VHPDCASQEDBWGG-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 65.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.76
LogP ≤ 5	5.45
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 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

The IUPAC name of 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 17118164) is 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

The InChIKey is VHPDCASQEDBWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N3O3/c23-16-5-3-14(12-17(16)24)21(29)26-15-4-6-19(18(25)13-15)27-7-9-28(10-8-27)22(30)20-2-1-11-31-20/h1-6,11-13H,7-10H2,(H,26,29).

What are the key properties of 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide?

3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 478.76 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17118164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).