3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C29H31F3N4O4S — CID 76814739

About 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814739) has the molecular formula C29H31F3N4O4S and a molecular weight of 588.65 g/mol. Its IUPAC name is 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814739
• Molecular Formula: C29H31F3N4O4S
• Molecular Weight: 588.65 g/mol
• Exact Mass: 588.20
• IUPAC Name: 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCN5CCC(CCO)CC5)C4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H31F3N4O4S/c1-40-23-4-3-21(24(16-23)29(30,31)32)18-36-25-5-2-20(14-22(25)17-33-36)15-26-27(38)35(28(39)41-26)12-11-34-9-6-19(7-10-34)8-13-37/h2-5,14-17,19,37H,6-13,18H2,1H3
• InChIKey: LRSRUPVMYUDJEF-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814739) is 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(CCN5CCC(CCO)CC5)C4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LRSRUPVMYUDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O4S/c1-40-23-4-3-21(24(16-23)29(30,31)32)18-36-25-5-2-20(14-22(25)17-33-36)15-26-27(38)35(28(39)41-26)12-11-34-9-6-19(7-10-34)8-13-37/h2-5,14-17,19,37H,6-13,18H2,1H3.

What are the key properties of 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 588.65 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-(2-hydroxyethyl)piperidin-1-yl]ethyl]-5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).