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

C26H27ClN4O5 — CID 17050477

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

N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (PubChem CID 17050477) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
• PubChem CID: 17050477
• Molecular Formula: C26H27ClN4O5
• Molecular Weight: 510.98 g/mol
• Exact Mass: 510.17
• IUPAC Name: N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide
• SMILES: CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1
• InChI: InChI=1S/C26H27ClN4O5/c1-26(2,3)25(33)30-13-11-29(12-14-30)21-8-7-18(16-20(21)27)28-24(32)23-10-9-22(36-23)17-5-4-6-19(15-17)31(34)35/h4-10,15-16H,11-14H2,1-3H3,(H,28,32)
• InChIKey: UHFDAWHDRDRVJL-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.98
LogP ≤ 5	5.46
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-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide?

The IUPAC name of N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide (CID 17050477) is N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide.

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

The canonical SMILES for N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is CC(C)(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(-c4cccc([N+](=O)[O-])c4)o3)cc2Cl)CC1.

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

The InChIKey is UHFDAWHDRDRVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-26(2,3)25(33)30-13-11-29(12-14-30)21-8-7-18(16-20(21)27)28-24(32)23-10-9-22(36-23)17-5-4-6-19(15-17)31(34)35/h4-10,15-16H,11-14H2,1-3H3,(H,28,32).

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

N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide has a molecular weight of 510.98 g/mol, XLogP of 5.46, 5 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-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-5-(3-nitrophenyl)furan-2-carboxamide is sourced from PubChem (CID 17050477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).