3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide

C24H20F2N6O5 — CID 42853984

About 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide

3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide (PubChem CID 42853984) has the molecular formula C24H20F2N6O5 and a molecular weight of 510.46 g/mol. Its IUPAC name is 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
• PubChem CID: 42853984
• Molecular Formula: C24H20F2N6O5
• Molecular Weight: 510.46 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide
• SMILES: O=C(Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1F
• InChI: InChI=1S/C24H20F2N6O5/c25-15-3-6-18(19(26)13-15)22(33)30-21-20(27-9-10-28-21)23(34)29-16-7-11-31(12-8-16)24(35)14-1-4-17(5-2-14)32(36)37/h1-6,9-10,13,16H,7-8,11-12H2,(H,29,34)(H,28,30,33)
• InChIKey: QADHOIRQJNDRHP-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.46
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide?

The IUPAC name of 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide (CID 42853984) is 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide.

What is the SMILES notation for 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide?

The canonical SMILES for 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide is O=C(Nc1nccnc1C(=O)NC1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1ccc(F)cc1F.

What is the InChIKey of 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide?

The InChIKey is QADHOIRQJNDRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O5/c25-15-3-6-18(19(26)13-15)22(33)30-21-20(27-9-10-28-21)23(34)29-16-7-11-31(12-8-16)24(35)14-1-4-17(5-2-14)32(36)37/h1-6,9-10,13,16H,7-8,11-12H2,(H,29,34)(H,28,30,33).

What are the key properties of 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide?

3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide has a molecular weight of 510.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-difluorobenzoyl)amino]-N-[1-(4-nitrobenzoyl)piperidin-4-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 42853984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).