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

C20H15F6N5O2S — CID 76756952

IUPAC5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C20H15F6N5O2S/c21-19(22,23)11-7-12(20(24,25)26)9-14(8-11)30-3-5-31(6-4-30)17-27-2-1-13(28-17)10-15-16(32)29-18(33)34-15/h1-2,7-10H,3-6H2,(H,29,32,33)
InChIKeyDCJAMEBORAMOBC-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.16
Rot. Bonds3

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

5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76756952) has the molecular formula C20H15F6N5O2S and a molecular weight of 503.43 g/mol. Its IUPAC name is 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID76756952
Molecular FormulaC20H15F6N5O2S
Molecular Weight503.43 g/mol
Exact Mass503.09
IUPAC Name5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(=Cc2ccnc(N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2)S1
InChIInChI=1S/C20H15F6N5O2S/c21-19(22,23)11-7-12(20(24,25)26)9-14(8-11)30-3-5-31(6-4-30)17-27-2-1-13(28-17)10-15-16(32)29-18(33)34-15/h1-2,7-10H,3-6H2,(H,29,32,33)
InChIKeyDCJAMEBORAMOBC-UHFFFAOYSA-N
XLogP4.16
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76756952) is 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(=Cc2ccnc(N3CCN(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)n2)S1.
What is the InChIKey of 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DCJAMEBORAMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F6N5O2S/c21-19(22,23)11-7-12(20(24,25)26)9-14(8-11)30-3-5-31(6-4-30)17-27-2-1-13(28-17)10-15-16(32)29-18(33)34-15/h1-2,7-10H,3-6H2,(H,29,32,33).
What are the key properties of 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione?
5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 503.43 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-[3,5-bis(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76756952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).