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

C29H27ClF4N4O4S — CID 86659706

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

tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 86659706) has the molecular formula C29H27ClF4N4O4S and a molecular weight of 639.07 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
• PubChem CID: 86659706
• Molecular Formula: C29H27ClF4N4O4S
• Molecular Weight: 639.07 g/mol
• Exact Mass: 638.14
• IUPAC Name: tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
• InChI: InChI=1S/C29H27ClF4N4O4S/c1-28(2,3)42-26(40)36-9-8-23(21(31)15-36)38-25(39)24(43-27(38)41)11-16-4-7-22-18(10-16)13-35-37(22)14-17-5-6-19(30)12-20(17)29(32,33)34/h4-7,10-13,21,23H,8-9,14-15H2,1-3H3/b24-11-/t21-,23-/m1/s1
• InChIKey: DNYZCVXZFHBQQS-FHHSAENLSA-N
• XLogP: 7.14
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.07
LogP ≤ 5	7.14
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 (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate (CID 86659706) is tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1.

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

The InChIKey is DNYZCVXZFHBQQS-FHHSAENLSA-N. The full InChI is InChI=1S/C29H27ClF4N4O4S/c1-28(2,3)42-26(40)36-9-8-23(21(31)15-36)38-25(39)24(43-27(38)41)11-16-4-7-22-18(10-16)13-35-37(22)14-17-5-6-19(30)12-20(17)29(32,33)34/h4-7,10-13,21,23H,8-9,14-15H2,1-3H3/b24-11-/t21-,23-/m1/s1.

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

tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 639.07 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 86659706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).