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

C17H14F3N7O2S — CID 76756824

IUPAC5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)S1
InChIInChI=1S/C17H14F3N7O2S/c18-17(19,20)12-2-4-22-15(24-12)27-7-5-26(6-8-27)14-21-3-1-10(23-14)9-11-13(28)25-16(29)30-11/h1-4,9H,5-8H2,(H,25,28,29)
InChIKeyQRFBUVNYTWRAEH-UHFFFAOYSA-N
MW437.41 g/mol
LogP1.94
Rot. Bonds3

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

5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76756824) has the molecular formula C17H14F3N7O2S and a molecular weight of 437.41 g/mol. Its IUPAC name is 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76756824
Molecular FormulaC17H14F3N7O2S
Molecular Weight437.41 g/mol
Exact Mass437.09
IUPAC Name5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)S1
InChIInChI=1S/C17H14F3N7O2S/c18-17(19,20)12-2-4-22-15(24-12)27-7-5-26(6-8-27)14-21-3-1-10(23-14)9-11-13(28)25-16(29)30-11/h1-4,9H,5-8H2,(H,25,28,29)
InChIKeyQRFBUVNYTWRAEH-UHFFFAOYSA-N
XLogP1.94
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76756824) is 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCN(c4nccc(C(F)(F)F)n4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is QRFBUVNYTWRAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N7O2S/c18-17(19,20)12-2-4-22-15(24-12)27-7-5-26(6-8-27)14-21-3-1-10(23-14)9-11-13(28)25-16(29)30-11/h1-4,9H,5-8H2,(H,25,28,29).
What are the key properties of 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 437.41 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76756824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).