N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

C28H23ClN4O5 — CID 1254503

About N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (PubChem CID 1254503) has the molecular formula C28H23ClN4O5 and a molecular weight of 530.97 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• PubChem CID: 1254503
• Molecular Formula: C28H23ClN4O5
• Molecular Weight: 530.97 g/mol
• Exact Mass: 530.14
• IUPAC Name: N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1
• InChI: InChI=1S/C28H23ClN4O5/c29-20-7-5-19(6-8-20)28(35)32-17-15-31(16-18-32)22-11-9-21(10-12-22)30-27(34)26-14-13-25(38-26)23-3-1-2-4-24(23)33(36)37/h1-14H,15-18H2,(H,30,34)
• InChIKey: YXNUWKNELKVJNT-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 108.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.97
LogP ≤ 5	5.72
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-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide (CID 1254503) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc(-c2ccccc2[N+](=O)[O-])o1.

What is the InChIKey of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

The InChIKey is YXNUWKNELKVJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O5/c29-20-7-5-19(6-8-20)28(35)32-17-15-31(16-18-32)22-11-9-21(10-12-22)30-27(34)26-14-13-25(38-26)23-3-1-2-4-24(23)33(36)37/h1-14H,15-18H2,(H,30,34).

What are the key properties of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide?

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide has a molecular weight of 530.97 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-5-(2-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 1254503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).