3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

C25H22ClF3N4O2S — CID 76814689

About 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione

3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 76814689) has the molecular formula C25H22ClF3N4O2S and a molecular weight of 534.99 g/mol. Its IUPAC name is 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 76814689
• Molecular Formula: C25H22ClF3N4O2S
• Molecular Weight: 534.99 g/mol
• Exact Mass: 534.11
• IUPAC Name: 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: NC1CCC(N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1
• InChI: InChI=1S/C25H22ClF3N4O2S/c26-17-3-2-15(20(11-17)25(27,28)29)13-32-21-8-1-14(9-16(21)12-31-32)10-22-23(34)33(24(35)36-22)19-6-4-18(30)5-7-19/h1-3,8-12,18-19H,4-7,13,30H2
• InChIKey: LHEJHYZYZSSKTO-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 76814689) is 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is NC1CCC(N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)CC1.

What is the InChIKey of 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is LHEJHYZYZSSKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O2S/c26-17-3-2-15(20(11-17)25(27,28)29)13-32-21-8-1-14(9-16(21)12-31-32)10-22-23(34)33(24(35)36-22)19-6-4-18(30)5-7-19/h1-3,8-12,18-19H,4-7,13,30H2.

What are the key properties of 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione?

3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 534.99 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-aminocyclohexyl)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 76814689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).