5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione

C25H19F7N4O2S — CID 123556161

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123556161) has the molecular formula C25H19F7N4O2S and a molecular weight of 572.51 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123556161
• Molecular Formula: C25H19F7N4O2S
• Molecular Weight: 572.51 g/mol
• Exact Mass: 572.11
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CNCC[C@H]1F
• InChI: InChI=1S/C25H19F7N4O2S/c26-18-5-6-33-11-20(18)36-22(37)21(39-23(36)38)8-13-1-4-19-15(7-13)10-34-35(19)12-14-2-3-16(24(27,28)29)9-17(14)25(30,31)32/h1-4,7-10,18,20,33H,5-6,11-12H2/t18-,20+/m1/s1
• InChIKey: IUSCZLFQBBSNNI-QUCCMNQESA-N
• XLogP: 5.86
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.51
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 123556161) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CNCC[C@H]1F.

What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is IUSCZLFQBBSNNI-QUCCMNQESA-N. The full InChI is InChI=1S/C25H19F7N4O2S/c26-18-5-6-33-11-20(18)36-22(37)21(39-23(36)38)8-13-1-4-19-15(7-13)10-34-35(19)12-14-2-3-16(24(27,28)29)9-17(14)25(30,31)32/h1-4,7-10,18,20,33H,5-6,11-12H2/t18-,20+/m1/s1.

What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 572.51 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123556161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).