2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide

C28H28FN3O5 — CID 171683900

About 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide

2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide (PubChem CID 171683900) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
• PubChem CID: 171683900
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide
• SMILES: Cc1ccc(C)c(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cc(F)cc([N+](=O)[O-])c4)CC3)cc2)c1
• InChI: InChI=1S/C28H28FN3O5/c1-18-3-4-19(2)26(13-18)37-17-27(33)30-24-7-5-20(6-8-24)21-9-11-31(12-10-21)28(34)22-14-23(29)16-25(15-22)32(35)36/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,33)
• InChIKey: UYHYBPZVSLJBOB-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	5.39
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 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?

The IUPAC name of 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide (CID 171683900) is 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide.

What is the SMILES notation for 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?

The canonical SMILES for 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide is Cc1ccc(C)c(OCC(=O)Nc2ccc(C3CCN(C(=O)c4cc(F)cc([N+](=O)[O-])c4)CC3)cc2)c1.

What is the InChIKey of 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?

The InChIKey is UYHYBPZVSLJBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-18-3-4-19(2)26(13-18)37-17-27(33)30-24-7-5-20(6-8-24)21-9-11-31(12-10-21)28(34)22-14-23(29)16-25(15-22)32(35)36/h3-8,13-16,21H,9-12,17H2,1-2H3,(H,30,33).

What are the key properties of 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide?

2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide has a molecular weight of 505.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-dimethylphenoxy)-N-[4-[1-(3-fluoro-5-nitrobenzoyl)piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 171683900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).