5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C28H25F3N6O4S — CID 154062437

About 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062437) has the molecular formula C28H25F3N6O4S and a molecular weight of 598.61 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062437
• Molecular Formula: C28H25F3N6O4S
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.16
• IUPAC Name: 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccc6c(c5)OCO6)nc(C(F)(F)F)c4)CC3)n2)S1
• InChI: InChI=1S/C28H25F3N6O4S/c29-28(30,31)24-10-17(9-20(35-24)18-1-2-21-22(11-18)41-15-40-21)14-32-13-16-4-7-37(8-5-16)26-33-6-3-19(34-26)12-23-25(38)36-27(39)42-23/h1-3,6,9-12,16,32H,4-5,7-8,13-15H2,(H,36,38,39)
• InChIKey: BISMBGBXARLUOU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062437) is 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(-c5ccc6c(c5)OCO6)nc(C(F)(F)F)c4)CC3)n2)S1.

What is the InChIKey of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is BISMBGBXARLUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O4S/c29-28(30,31)24-10-17(9-20(35-24)18-1-2-21-22(11-18)41-15-40-21)14-32-13-16-4-7-37(8-5-16)26-33-6-3-19(34-26)12-23-25(38)36-27(39)42-23/h1-3,6,9-12,16,32H,4-5,7-8,13-15H2,(H,36,38,39).

What are the key properties of 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 598.61 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[2-(1,3-benzodioxol-5-yl)-6-(trifluoromethyl)-4-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).