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

C25H23F3N6O2S — CID 77144881

IUPAC5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(C(F)(F)F)nc5ccccc45)CC3)n2)S1
InChIInChI=1S/C25H23F3N6O2S/c26-25(27,28)21-11-16(18-3-1-2-4-19(18)32-21)14-29-13-15-6-9-34(10-7-15)23-30-8-5-17(31-23)12-20-22(35)33-24(36)37-20/h1-5,8,11-12,15,29H,6-7,9-10,13-14H2,(H,33,35,36)
InChIKeyZPOZPYOBGFLRDX-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.37
Rot. Bonds6

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

5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 77144881) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID77144881
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCC(CNCc4cc(C(F)(F)F)nc5ccccc45)CC3)n2)S1
InChIInChI=1S/C25H23F3N6O2S/c26-25(27,28)21-11-16(18-3-1-2-4-19(18)32-21)14-29-13-15-6-9-34(10-7-15)23-30-8-5-17(31-23)12-20-22(35)33-24(36)37-20/h1-5,8,11-12,15,29H,6-7,9-10,13-14H2,(H,33,35,36)
InChIKeyZPOZPYOBGFLRDX-UHFFFAOYSA-N
XLogP4.37
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 77144881) is 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]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-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]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)nc5ccccc45)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZPOZPYOBGFLRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c26-25(27,28)21-11-16(18-3-1-2-4-19(18)32-21)14-29-13-15-6-9-34(10-7-15)23-30-8-5-17(31-23)12-20-22(35)33-24(36)37-20/h1-5,8,11-12,15,29H,6-7,9-10,13-14H2,(H,33,35,36).
What are the key properties of 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 528.56 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[[[2-(trifluoromethyl)quinolin-4-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 77144881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).