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

C29H28ClF3N4O4S — CID 90307745

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

tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate (PubChem CID 90307745) has the molecular formula C29H28ClF3N4O4S and a molecular weight of 621.08 g/mol. Its IUPAC name is tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate
• PubChem CID: 90307745
• Molecular Formula: C29H28ClF3N4O4S
• Molecular Weight: 621.08 g/mol
• Exact Mass: 620.15
• IUPAC Name: tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1CC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C29H28ClF3N4O4S/c1-28(2,3)41-26(39)35-21-9-17(10-21)14-36-25(38)24(42-27(36)40)11-16-4-7-23-19(8-16)13-34-37(23)15-18-5-6-20(30)12-22(18)29(31,32)33/h4-8,11-13,17,21H,9-10,14-15H2,1-3H3,(H,35,39)
• InChIKey: QRGHELSPVCIGOC-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.08
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
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 N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate (CID 90307745) is tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate.

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

The canonical SMILES for tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate is CC(C)(C)OC(=O)NC1CC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.

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

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

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

tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate has a molecular weight of 621.08 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 90307745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).