N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide

C31H31N5O5 — CID 17091440

About N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide (PubChem CID 17091440) has the molecular formula C31H31N5O5 and a molecular weight of 553.62 g/mol. Its IUPAC name is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
• PubChem CID: 17091440
• Molecular Formula: C31H31N5O5
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.23
• IUPAC Name: N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide
• SMILES: O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C31H31N5O5/c37-30(23-8-13-26(27(20-23)36(39)40)34-14-4-1-5-15-34)32-24-9-11-25(12-10-24)33-16-18-35(19-17-33)31(38)29-21-22-6-2-3-7-28(22)41-29/h2-3,6-13,20-21H,1,4-5,14-19H2,(H,32,37)
• InChIKey: FSETZOYMNSGOHG-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 112.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The IUPAC name of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide (CID 17091440) is N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide.

What is the SMILES notation for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The canonical SMILES for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide is O=C(Nc1ccc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1.

What is the InChIKey of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

The InChIKey is FSETZOYMNSGOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5/c37-30(23-8-13-26(27(20-23)36(39)40)34-14-4-1-5-15-34)32-24-9-11-25(12-10-24)33-16-18-35(19-17-33)31(38)29-21-22-6-2-3-7-28(22)41-29/h2-3,6-13,20-21H,1,4-5,14-19H2,(H,32,37).

What are the key properties of N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide?

N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide has a molecular weight of 553.62 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]phenyl]-3-nitro-4-piperidin-1-ylbenzamide is sourced from PubChem (CID 17091440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).