(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

C21H18F5N5O2S — CID 58312847

IUPAC(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1cc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F5N5O2S/c1-20(22,23)12-8-13(21(24,25)26)10-15(9-12)30-4-6-31(7-5-30)18-27-3-2-14(28-18)11-16-17(32)29-19(33)34-16/h2-3,8-11H,4-7H2,1H3,(H,29,32,33)/b16-11-
InChIKeyJPGCPXRYHPGRJA-WJDWOHSUSA-N
MW499.47 g/mol
LogP4.26
Rot. Bonds4

About (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58312847) has the molecular formula C21H18F5N5O2S and a molecular weight of 499.47 g/mol. Its IUPAC name is (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58312847
Molecular FormulaC21H18F5N5O2S
Molecular Weight499.47 g/mol
Exact Mass499.11
IUPAC Name(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCC(F)(F)c1cc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H18F5N5O2S/c1-20(22,23)12-8-13(21(24,25)26)10-15(9-12)30-4-6-31(7-5-30)18-27-3-2-14(28-18)11-16-17(32)29-19(33)34-16/h2-3,8-11H,4-7H2,1H3,(H,29,32,33)/b16-11-
InChIKeyJPGCPXRYHPGRJA-WJDWOHSUSA-N
XLogP4.26
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-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 (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58312847) is (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is CC(F)(F)c1cc(N2CCN(c3nccc(/C=C4\SC(=O)NC4=O)n3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is JPGCPXRYHPGRJA-WJDWOHSUSA-N. The full InChI is InChI=1S/C21H18F5N5O2S/c1-20(22,23)12-8-13(21(24,25)26)10-15(9-12)30-4-6-31(7-5-30)18-27-3-2-14(28-18)11-16-17(32)29-19(33)34-16/h2-3,8-11H,4-7H2,1H3,(H,29,32,33)/b16-11-.
What are the key properties of (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 499.47 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[2-[4-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58312847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).