tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate

C29H28ClF3N4O4S — CID 90307626

About tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate

tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate (PubChem CID 90307626) has the molecular formula C29H28ClF3N4O4S and a molecular weight of 621.08 g/mol. Its IUPAC name is tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate
• PubChem CID: 90307626
• Molecular Formula: C29H28ClF3N4O4S
• Molecular Weight: 621.08 g/mol
• Exact Mass: 620.15
• IUPAC Name: tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C29H28ClF3N4O4S/c1-28(2,3)41-26(39)35-10-8-21(9-11-35)37-25(38)24(42-27(37)40)13-17-4-7-23-19(12-17)15-34-36(23)16-18-5-6-20(30)14-22(18)29(31,32)33/h4-7,12-15,21H,8-11,16H2,1-3H3/b24-13-
• InChIKey: XBDIYXUBWTYLGX-CFRMEGHHSA-N
• XLogP: 7.19
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate (CID 90307626) is tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.

What is the InChIKey of tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate?

The InChIKey is XBDIYXUBWTYLGX-CFRMEGHHSA-N. The full InChI is InChI=1S/C29H28ClF3N4O4S/c1-28(2,3)41-26(39)35-10-8-21(9-11-35)37-25(38)24(42-27(37)40)13-17-4-7-23-19(12-17)15-34-36(23)16-18-5-6-20(30)14-22(18)29(31,32)33/h4-7,12-15,21H,8-11,16H2,1-3H3/b24-13-.

What are the key properties of tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate?

tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 621.08 g/mol, XLogP of 7.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90307626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).