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

C29H25F3N6O3S — CID 154062327

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

5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062327) has the molecular formula C29H25F3N6O3S and a molecular weight of 594.62 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062327
• Molecular Formula: C29H25F3N6O3S
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.17
• IUPAC Name: 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(C(F)(F)F)cc(-c5cc6ccccc6o5)n4)CC3)n2)S1
• InChI: InChI=1S/C29H25F3N6O3S/c30-29(31,32)19-12-21(35-22(13-19)24-11-18-3-1-2-4-23(18)41-24)16-33-15-17-6-9-38(10-7-17)27-34-8-5-20(36-27)14-25-26(39)37-28(40)42-25/h1-5,8,11-14,17,33H,6-7,9-10,15-16H2,(H,37,39,40)
• InChIKey: QRUGJPIHZJUTAM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062327) is 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-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-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(C(F)(F)F)cc(-c5cc6ccccc6o5)n4)CC3)n2)S1.

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

The InChIKey is QRUGJPIHZJUTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N6O3S/c30-29(31,32)19-12-21(35-22(13-19)24-11-18-3-1-2-4-23(18)41-24)16-33-15-17-6-9-38(10-7-17)27-34-8-5-20(36-27)14-25-26(39)37-28(40)42-25/h1-5,8,11-14,17,33H,6-7,9-10,15-16H2,(H,37,39,40).

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

5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 594.62 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[4-[[[6-(1-benzofuran-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154062327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).