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

C30H30ClF3N4O5S — CID 90307614

About tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-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]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate (PubChem CID 90307614) has the molecular formula C30H30ClF3N4O5S and a molecular weight of 651.11 g/mol. Its IUPAC name is tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-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]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate
• PubChem CID: 90307614
• Molecular Formula: C30H30ClF3N4O5S
• Molecular Weight: 651.11 g/mol
• Exact Mass: 650.16
• IUPAC Name: tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate
• SMILES: COc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(C4CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc12
• InChI: InChI=1S/C30H30ClF3N4O5S/c1-29(2,3)43-27(40)36-11-9-20(10-12-36)38-26(39)24(44-28(38)41)14-17-5-8-23-21(13-17)25(42-4)35-37(23)16-18-6-7-19(31)15-22(18)30(32,33)34/h5-8,13-15,20H,9-12,16H2,1-4H3/b24-14-
• InChIKey: CMDXAKHDDHVIFU-OYKKKHCWSA-N
• XLogP: 7.20
• TPSA: 93.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.11
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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]-3-methoxyindazol-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]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate (CID 90307614) is tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-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]-3-methoxyindazol-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]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate is COc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(/C=C3\SC(=O)N(C4CCN(C(=O)OC(C)(C)C)CC4)C3=O)cc12.

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

The InChIKey is CMDXAKHDDHVIFU-OYKKKHCWSA-N. The full InChI is InChI=1S/C30H30ClF3N4O5S/c1-29(2,3)43-27(40)36-11-9-20(10-12-36)38-26(39)24(44-28(38)41)14-17-5-8-23-21(13-17)25(42-4)35-37(23)16-18-6-7-19(31)15-22(18)30(32,33)34/h5-8,13-15,20H,9-12,16H2,1-4H3/b24-14-.

What are the key properties of tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-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]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate has a molecular weight of 651.11 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methoxyindazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90307614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).