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

C25H23F3N6O3S — CID 154062340

About 5-[[2-[4-[[[6-(furan-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-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 154062340) has the molecular formula C25H23F3N6O3S and a molecular weight of 544.56 g/mol. Its IUPAC name is 5-[[2-[4-[[[6-(furan-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-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154062340
• Molecular Formula: C25H23F3N6O3S
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.15
• IUPAC Name: 5-[[2-[4-[[[6-(furan-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(-c5ccco5)n4)CC3)n2)S1
• InChI: InChI=1S/C25H23F3N6O3S/c26-25(27,28)16-10-18(31-19(11-16)20-2-1-9-37-20)14-29-13-15-4-7-34(8-5-15)23-30-6-3-17(32-23)12-21-22(35)33-24(36)38-21/h1-3,6,9-12,15,29H,4-5,7-8,13-14H2,(H,33,35,36)
• InChIKey: BLTLACFOPZDTMM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 113.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.48
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-(furan-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-(furan-2-yl)-4-(trifluoromethyl)-2-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 154062340) is 5-[[2-[4-[[[6-(furan-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-(furan-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-(furan-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(-c5ccco5)n4)CC3)n2)S1.

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

The InChIKey is BLTLACFOPZDTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O3S/c26-25(27,28)16-10-18(31-19(11-16)20-2-1-9-37-20)14-29-13-15-4-7-34(8-5-15)23-30-6-3-17(32-23)12-21-22(35)33-24(36)38-21/h1-3,6,9-12,15,29H,4-5,7-8,13-14H2,(H,33,35,36).

What are the key properties of 5-[[2-[4-[[[6-(furan-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-(furan-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 544.56 g/mol, XLogP of 4.48, 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-(furan-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 154062340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).