4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide

C28H27F3N4O6S2 — CID 76814681

About 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide

4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide (PubChem CID 76814681) has the molecular formula C28H27F3N4O6S2 and a molecular weight of 636.67 g/mol. Its IUPAC name is 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide
• PubChem CID: 76814681
• Molecular Formula: C28H27F3N4O6S2
• Molecular Weight: 636.67 g/mol
• Exact Mass: 636.13
• IUPAC Name: 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide
• SMILES: COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(C5CCC(C(=O)NS(C)(=O)=O)CC5)C4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H27F3N4O6S2/c1-41-21-9-6-18(22(13-21)28(29,30)31)15-34-23-10-3-16(11-19(23)14-32-34)12-24-26(37)35(27(38)42-24)20-7-4-17(5-8-20)25(36)33-43(2,39)40/h3,6,9-14,17,20H,4-5,7-8,15H2,1-2H3,(H,33,36)
• InChIKey: WXNSYHZAAJXRCH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 127.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.67
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide?

The IUPAC name of 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide (CID 76814681) is 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide.

What is the SMILES notation for 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide is COc1ccc(Cn2ncc3cc(C=C4SC(=O)N(C5CCC(C(=O)NS(C)(=O)=O)CC5)C4=O)ccc32)c(C(F)(F)F)c1.

What is the InChIKey of 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide?

The InChIKey is WXNSYHZAAJXRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O6S2/c1-41-21-9-6-18(22(13-21)28(29,30)31)15-34-23-10-3-16(11-19(23)14-32-34)12-24-26(37)35(27(38)42-24)20-7-4-17(5-8-20)25(36)33-43(2,39)40/h3,6,9-14,17,20H,4-5,7-8,15H2,1-2H3,(H,33,36).

What are the key properties of 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide?

4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide has a molecular weight of 636.67 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[1-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylsulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 76814681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).