2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate

C29H28ClF3N4O5S — CID 87278567

About 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate

2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 87278567) has the molecular formula C29H28ClF3N4O5S and a molecular weight of 637.08 g/mol. Its IUPAC name is 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate
• PubChem CID: 87278567
• Molecular Formula: C29H28ClF3N4O5S
• Molecular Weight: 637.08 g/mol
• Exact Mass: 636.14
• IUPAC Name: 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate
• SMILES: CC(C)COC(=O)N1CCC(O)C(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1
• InChI: InChI=1S/C29H28ClF3N4O5S/c1-16(2)15-42-27(40)35-8-7-24(38)23(14-35)37-26(39)25(43-28(37)41)10-17-3-6-22-19(9-17)12-34-36(22)13-18-4-5-20(30)11-21(18)29(31,32)33/h3-6,9-12,16,23-24,38H,7-8,13-15H2,1-2H3/b25-10-
• InChIKey: NTWDDZOLOPTBAK-MRUKODCESA-N
• XLogP: 6.02
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.08
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
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 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate?

The IUPAC name of 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate (CID 87278567) is 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate.

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

The canonical SMILES for 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate is CC(C)COC(=O)N1CCC(O)C(N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)C1.

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

The InChIKey is NTWDDZOLOPTBAK-MRUKODCESA-N. The full InChI is InChI=1S/C29H28ClF3N4O5S/c1-16(2)15-42-27(40)35-8-7-24(38)23(14-35)37-26(39)25(43-28(37)41)10-17-3-6-22-19(9-17)12-34-36(22)13-18-4-5-20(30)11-21(18)29(31,32)33/h3-6,9-12,16,23-24,38H,7-8,13-15H2,1-2H3/b25-10-.

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

2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 637.08 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 3-[(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 87278567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).