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

C30H29ClF4N4O4S — CID 86659664

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]-4-fluoropiperidine-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]-4-fluoropiperidine-1-carboxylate (PubChem CID 86659664) has the molecular formula C30H29ClF4N4O4S and a molecular weight of 653.10 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]-4-fluoropiperidine-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]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 86659664
• Molecular Formula: C30H29ClF4N4O4S
• Molecular Weight: 653.10 g/mol
• Exact Mass: 652.15
• 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]-4-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(CN2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C30H29ClF4N4O4S/c1-28(2,3)43-26(41)37-10-8-29(32,9-11-37)17-38-25(40)24(44-27(38)42)13-18-4-7-23-20(12-18)15-36-39(23)16-19-5-6-21(31)14-22(19)30(33,34)35/h4-7,12-15H,8-11,16-17H2,1-3H3
• InChIKey: BCGOQRKRMCVHIC-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.10
LogP ≤ 5	7.53
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]-4-fluoropiperidine-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]-4-fluoropiperidine-1-carboxylate (CID 86659664) 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]-4-fluoropiperidine-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]-4-fluoropiperidine-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]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(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]-4-fluoropiperidine-1-carboxylate?

The InChIKey is BCGOQRKRMCVHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF4N4O4S/c1-28(2,3)43-26(41)37-10-8-29(32,9-11-37)17-38-25(40)24(44-27(38)42)13-18-4-7-23-20(12-18)15-36-39(23)16-19-5-6-21(31)14-22(19)30(33,34)35/h4-7,12-15H,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]-4-fluoropiperidine-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]-4-fluoropiperidine-1-carboxylate has a molecular weight of 653.10 g/mol, XLogP of 7.53, 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]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 86659664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).