(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C25H22ClF3N4O3S — CID 86659644

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 86659644) has the molecular formula C25H22ClF3N4O3S and a molecular weight of 550.99 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 86659644
• Molecular Formula: C25H22ClF3N4O3S
• Molecular Weight: 550.99 g/mol
• Exact Mass: 550.11
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](O)C1
• InChI: InChI=1S/C25H22ClF3N4O3S/c1-31-7-6-20(21(34)13-31)33-23(35)22(37-24(33)36)9-14-2-5-19-16(8-14)11-30-32(19)12-15-3-4-17(26)10-18(15)25(27,28)29/h2-5,8-11,20-21,34H,6-7,12-13H2,1H3/b22-9-/t20-,21-/m1/s1
• InChIKey: SWQZQGXFKNCUKD-JEEUTQCASA-N
• XLogP: 4.86
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.99
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 86659644) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](O)C1.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The InChIKey is SWQZQGXFKNCUKD-JEEUTQCASA-N. The full InChI is InChI=1S/C25H22ClF3N4O3S/c1-31-7-6-20(21(34)13-31)33-23(35)22(37-24(33)36)9-14-2-5-19-16(8-14)11-30-32(19)12-15-3-4-17(26)10-18(15)25(27,28)29/h2-5,8-11,20-21,34H,6-7,12-13H2,1H3/b22-9-/t20-,21-/m1/s1.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 550.99 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxy-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86659644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).