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

C30H30ClF3N4O4S — CID 123563747

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

tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate (PubChem CID 123563747) has the molecular formula C30H30ClF3N4O4S and a molecular weight of 635.11 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 123563747
• Molecular Formula: C30H30ClF3N4O4S
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.16
• IUPAC Name: tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C30H30ClF3N4O4S/c1-29(2,3)42-27(40)36-10-8-18(9-11-36)16-37-26(39)25(43-28(37)41)13-19-4-7-24-21(12-19)15-35-38(24)17-20-5-6-22(31)14-23(20)30(32,33)34/h4-7,12-15,18H,8-11,16-17H2,1-3H3
• InChIKey: FCLRXLPITKKLDQ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	7.44
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-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate (CID 123563747) is tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.

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

The InChIKey is FCLRXLPITKKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF3N4O4S/c1-29(2,3)42-27(40)36-10-8-18(9-11-36)16-37-26(39)25(43-28(37)41)13-19-4-7-24-21(12-19)15-35-38(24)17-20-5-6-22(31)14-23(20)30(32,33)34/h4-7,12-15,18H,8-11,16-17H2,1-3H3.

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

tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate has a molecular weight of 635.11 g/mol, XLogP of 7.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 123563747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).