5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one

C26H23F6N5O2S — CID 86654600

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 86654600) has the molecular formula C26H23F6N5O2S and a molecular weight of 583.56 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 86654600
• Molecular Formula: C26H23F6N5O2S
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.15
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one
• SMILES: CN1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C[C@@H]1CO
• InChI: InChI=1S/C26H23F6N5O2S/c1-35-6-7-36(13-19(35)14-38)24-34-23(39)22(40-24)9-15-2-5-21-17(8-15)11-33-37(21)12-16-3-4-18(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-11,19,38H,6-7,12-14H2,1H3/t19-/m1/s1
• InChIKey: FDAAEFNZSZVXQK-LJQANCHMSA-N
• XLogP: 4.70
• TPSA: 73.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one (CID 86654600) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)C(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C[C@@H]1CO.

What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one?

The InChIKey is FDAAEFNZSZVXQK-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23F6N5O2S/c1-35-6-7-36(13-19(35)14-38)24-34-23(39)22(40-24)9-15-2-5-21-17(8-15)11-33-37(21)12-16-3-4-18(25(27,28)29)10-20(16)26(30,31)32/h2-5,8-11,19,38H,6-7,12-14H2,1H3/t19-/m1/s1.

What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one?

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 583.56 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(3R)-3-(hydroxymethyl)-4-methylpiperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 86654600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).