(5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H25F3N6O3S — CID 89077709

About (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077709) has the molecular formula C27H25F3N6O3S and a molecular weight of 570.60 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 89077709
• Molecular Formula: C27H25F3N6O3S
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.17
• IUPAC Name: (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1
• InChI: InChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-5-1-3-18(13-21)23-19(4-2-9-32-23)16-31-15-17-7-11-36(12-8-17)25-33-10-6-20(34-25)14-22-24(37)35-26(38)40-22/h1-6,9-10,13-14,17,31H,7-8,11-12,15-16H2,(H,35,37,38)/b22-14+
• InChIKey: MMHYNNWJAZWHKX-HYARGMPZSA-N
• XLogP: 4.77
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	4.77
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 (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077709) is (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4cccnc4-c4cccc(OC(F)(F)F)c4)CC3)n2)S1.

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

The InChIKey is MMHYNNWJAZWHKX-HYARGMPZSA-N. The full InChI is InChI=1S/C27H25F3N6O3S/c28-27(29,30)39-21-5-1-3-18(13-21)23-19(4-2-9-32-23)16-31-15-17-7-11-36(12-8-17)25-33-10-6-20(34-25)14-22-24(37)35-26(38)40-22/h1-6,9-10,13-14,17,31H,7-8,11-12,15-16H2,(H,35,37,38)/b22-14+.

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

(5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 570.60 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[2-[4-[[[2-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).