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

C31H32ClF3N4O4S — CID 173048258

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

2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate (PubChem CID 173048258) has the molecular formula C31H32ClF3N4O4S and a molecular weight of 649.14 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 173048258
• Molecular Formula: C31H32ClF3N4O4S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.18
• IUPAC Name: 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)COC(=O)N1CCC(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C31H32ClF3N4O4S/c1-19(2)18-43-29(41)37-10-7-20(8-11-37)9-12-38-28(40)27(44-30(38)42)14-21-3-6-26-23(13-21)16-36-39(26)17-22-4-5-24(32)15-25(22)31(33,34)35/h3-6,13-16,19-20H,7-12,17-18H2,1-2H3
• InChIKey: IOXCONCYFBTBBV-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	7.69
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 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate (CID 173048258) is 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(CCN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.

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

The InChIKey is IOXCONCYFBTBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O4S/c1-19(2)18-43-29(41)37-10-7-20(8-11-37)9-12-38-28(40)27(44-30(38)42)14-21-3-6-26-23(13-21)16-36-39(26)17-22-4-5-24(32)15-25(22)31(33,34)35/h3-6,13-16,19-20H,7-12,17-18H2,1-2H3.

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

2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 649.14 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 4-[2-[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 173048258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).