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

C26H24F3N5O3S — CID 66571448

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

(5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 66571448) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 66571448
• Molecular Formula: C26H24F3N5O3S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.16
• IUPAC Name: (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc(-c5cccc(C(F)(F)F)c5)o4)CC3)n2)S1
• InChI: InChI=1S/C26H24F3N5O3S/c27-26(28,29)18-3-1-2-17(12-18)21-5-4-20(37-21)15-30-14-16-7-10-34(11-8-16)24-31-9-6-19(32-24)13-22-23(35)33-25(36)38-22/h1-6,9,12-13,16,30H,7-8,10-11,14-15H2,(H,33,35,36)/b22-13-
• InChIKey: CCAVSIAROGGCHH-XKZIYDEJSA-N
• XLogP: 5.09
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 66571448) is (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C/c2ccnc(N3CCC(CNCc4ccc(-c5cccc(C(F)(F)F)c5)o4)CC3)n2)S1.

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

The InChIKey is CCAVSIAROGGCHH-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c27-26(28,29)18-3-1-2-17(12-18)21-5-4-20(37-21)15-30-14-16-7-10-34(11-8-16)24-31-9-6-19(32-24)13-22-23(35)33-25(36)38-22/h1-6,9,12-13,16,30H,7-8,10-11,14-15H2,(H,33,35,36)/b22-13-.

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

(5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 543.57 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[4-[[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 66571448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).