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

C24H27F4N5O4S — CID 87813349

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

2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-piperazin-1-ylethyl)acetamide (PubChem CID 87813349) has the molecular formula C24H27F4N5O4S and a molecular weight of 557.57 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-piperazin-1-ylethyl)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-piperazin-1-ylethyl)acetamide
• PubChem CID: 87813349
• Molecular Formula: C24H27F4N5O4S
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.17
• IUPAC Name: 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-piperazin-1-ylethyl)acetamide
• SMILES: O=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)C1=O)NCCN1CCNCC1
• InChI: InChI=1S/C24H27F4N5O4S/c25-16-1-2-18(24(26,27)28)17(13-16)21(35)32-8-3-15(4-9-32)20-22(36)33(23(37)38-20)14-19(34)30-7-12-31-10-5-29-6-11-31/h1-2,13,29H,3-12,14H2,(H,30,34)
• InChIKey: STSJKDOATQHTRA-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-piperazin-1-ylethyl)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-piperazin-1-ylethyl)acetamide (CID 87813349) is 2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-piperazin-1-ylethyl)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-piperazin-1-ylethyl)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-piperazin-1-ylethyl)acetamide is O=C(CN1C(=O)SC(=C2CCN(C(=O)c3cc(F)ccc3C(F)(F)F)CC2)C1=O)NCCN1CCNCC1.

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-piperazin-1-ylethyl)acetamide?

The InChIKey is STSJKDOATQHTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N5O4S/c25-16-1-2-18(24(26,27)28)17(13-16)21(35)32-8-3-15(4-9-32)20-22(36)33(23(37)38-20)14-19(34)30-7-12-31-10-5-29-6-11-31/h1-2,13,29H,3-12,14H2,(H,30,34).

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-piperazin-1-ylethyl)acetamide?

2-[5-[1-[5-fluoro-2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-piperazin-1-ylethyl)acetamide has a molecular weight of 557.57 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-piperazin-1-ylethyl)acetamide is sourced from PubChem (CID 87813349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).