2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide

C26H23F4N3O4S — CID 87812419

About 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide

2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 87812419) has the molecular formula C26H23F4N3O4S and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 87812419
• Molecular Formula: C26H23F4N3O4S
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.13
• IUPAC Name: 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide
• SMILES: O=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)C1=O)NCCc1ccccc1
• InChI: InChI=1S/C26H23F4N3O4S/c27-18-6-7-20(26(28,29)30)19(14-18)23(35)32-12-9-17(10-13-32)22-24(36)33(25(37)38-22)15-21(34)31-11-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,31,34)
• InChIKey: CRLROBUFYIJNKA-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide (CID 87812419) is 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide is O=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)C1=O)NCCc1ccccc1.

What is the InChIKey of 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide?

The InChIKey is CRLROBUFYIJNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O4S/c27-18-6-7-20(26(28,29)30)19(14-18)23(35)32-12-9-17(10-13-32)22-24(36)33(25(37)38-22)15-21(34)31-11-8-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2,(H,31,34).

What are the key properties of 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide?

2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 549.55 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 87812419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).