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

C32H34ClF3N4O4S — CID 90307644

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

tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate (PubChem CID 90307644) has the molecular formula C32H34ClF3N4O4S and a molecular weight of 663.16 g/mol. Its IUPAC name is tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate
• PubChem CID: 90307644
• Molecular Formula: C32H34ClF3N4O4S
• Molecular Weight: 663.16 g/mol
• Exact Mass: 662.19
• IUPAC Name: tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C32H34ClF3N4O4S/c1-31(2,3)44-29(42)37-15-19-4-6-20(7-5-19)17-39-28(41)27(45-30(39)43)13-21-8-11-26-23(12-21)16-38-40(26)18-22-9-10-24(33)14-25(22)32(34,35)36/h8-14,16,19-20H,4-7,15,17-18H2,1-3H3,(H,37,42)
• InChIKey: PMNYPUGPVWAALQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.16
LogP ≤ 5	8.12
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-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate (CID 90307644) is tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate.

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

The canonical SMILES for tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.

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

The InChIKey is PMNYPUGPVWAALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O4S/c1-31(2,3)44-29(42)37-15-19-4-6-20(7-5-19)17-39-28(41)27(45-30(39)43)13-21-8-11-26-23(12-21)16-38-40(26)18-22-9-10-24(33)14-25(22)32(34,35)36/h8-14,16,19-20H,4-7,15,17-18H2,1-3H3,(H,37,42).

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

tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 663.16 g/mol, XLogP of 8.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[[5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 90307644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).