(5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H23F3N6O2S — CID 89077623

IUPAC(5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc5cccc(C(F)(F)F)c5n4)CC3)n2)S1
InChIInChI=1S/C25H23F3N6O2S/c26-25(27,28)19-3-1-2-16-4-5-18(31-21(16)19)14-29-13-15-7-10-34(11-8-15)23-30-9-6-17(32-23)12-20-22(35)33-24(36)37-20/h1-6,9,12,15,29H,7-8,10-11,13-14H2,(H,33,35,36)/b20-12+
InChIKeyUAZXDIYQFVGDRX-UDWIEESQSA-N
MW528.56 g/mol
LogP4.37
Rot. Bonds6

About (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 89077623) has the molecular formula C25H23F3N6O2S and a molecular weight of 528.56 g/mol. Its IUPAC name is (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID89077623
Molecular FormulaC25H23F3N6O2S
Molecular Weight528.56 g/mol
Exact Mass528.16
IUPAC Name(5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C\c2ccnc(N3CCC(CNCc4ccc5cccc(C(F)(F)F)c5n4)CC3)n2)S1
InChIInChI=1S/C25H23F3N6O2S/c26-25(27,28)19-3-1-2-16-4-5-18(31-21(16)19)14-29-13-15-7-10-34(11-8-15)23-30-9-6-17(32-23)12-20-22(35)33-24(36)37-20/h1-6,9,12,15,29H,7-8,10-11,13-14H2,(H,33,35,36)/b20-12+
InChIKeyUAZXDIYQFVGDRX-UDWIEESQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 89077623) is (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]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-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-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(CNCc4ccc5cccc(C(F)(F)F)c5n4)CC3)n2)S1.
What is the InChIKey of (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is UAZXDIYQFVGDRX-UDWIEESQSA-N. The full InChI is InChI=1S/C25H23F3N6O2S/c26-25(27,28)19-3-1-2-16-4-5-18(31-21(16)19)14-29-13-15-7-10-34(11-8-15)23-30-9-6-17(32-23)12-20-22(35)33-24(36)37-20/h1-6,9,12,15,29H,7-8,10-11,13-14H2,(H,33,35,36)/b20-12+.
What are the key properties of (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-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 (5E)-5-[[2-[4-[[[8-(trifluoromethyl)quinolin-2-yl]methylamino]methyl]piperidin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 89077623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).