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

C26H21Cl2N3O4 — CID 17118198

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

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 17118198) has the molecular formula C26H21Cl2N3O4 and a molecular weight of 510.38 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
• PubChem CID: 17118198
• Molecular Formula: C26H21Cl2N3O4
• Molecular Weight: 510.38 g/mol
• Exact Mass: 509.09
• IUPAC Name: N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1
• InChI: InChI=1S/C26H21Cl2N3O4/c27-18-4-1-3-17(15-18)22-8-9-23(35-22)25(32)29-19-6-7-21(20(28)16-19)30-10-12-31(13-11-30)26(33)24-5-2-14-34-24/h1-9,14-16H,10-13H2,(H,29,32)
• InChIKey: JLIVSMXUIRQPSJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 78.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.38
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 17118198) is N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccco3)CC2)c(Cl)c1)c1ccc(-c2cccc(Cl)c2)o1.

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

The InChIKey is JLIVSMXUIRQPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N3O4/c27-18-4-1-3-17(15-18)22-8-9-23(35-22)25(32)29-19-6-7-21(20(28)16-19)30-10-12-31(13-11-30)26(33)24-5-2-14-34-24/h1-9,14-16H,10-13H2,(H,29,32).

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

N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 510.38 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).