4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide

C27H23F3N4O5 — CID 59559663

About 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide

4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide (PubChem CID 59559663) has the molecular formula C27H23F3N4O5 and a molecular weight of 540.50 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
• PubChem CID: 59559663
• Molecular Formula: C27H23F3N4O5
• Molecular Weight: 540.50 g/mol
• Exact Mass: 540.16
• IUPAC Name: 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
• SMILES: O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C27H23F3N4O5/c28-27(29,30)23-7-2-1-6-22(23)26(37)33-14-12-32(13-15-33)24(35)17-31-25(36)19-10-8-18(9-11-19)20-4-3-5-21(16-20)34(38)39/h1-11,16H,12-15,17H2,(H,31,36)
• InChIKey: JKFCIOVHFAWSDK-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

The IUPAC name of 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide (CID 59559663) is 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide.

What is the SMILES notation for 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

The canonical SMILES for 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide is O=C(NCC(=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

The InChIKey is JKFCIOVHFAWSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O5/c28-27(29,30)23-7-2-1-6-22(23)26(37)33-14-12-32(13-15-33)24(35)17-31-25(36)19-10-8-18(9-11-19)20-4-3-5-21(16-20)34(38)39/h1-11,16H,12-15,17H2,(H,31,36).

What are the key properties of 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide?

4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide has a molecular weight of 540.50 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-nitrophenyl)-N-[2-oxo-2-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide is sourced from PubChem (CID 59559663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).