5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C26H23ClF4N4O2S — CID 123159364

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123159364) has the molecular formula C26H23ClF4N4O2S and a molecular weight of 567.01 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123159364
• Molecular Formula: C26H23ClF4N4O2S
• Molecular Weight: 567.01 g/mol
• Exact Mass: 566.12
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(C=C3SC(=O)N([C@H]4CCN(C)C[C@@H]4F)C3=O)cc12
• InChI: InChI=1S/C26H23ClF4N4O2S/c1-14-18-9-15(10-23-24(36)35(25(37)38-23)22-7-8-33(2)13-20(22)28)3-6-21(18)34(32-14)12-16-4-5-17(27)11-19(16)26(29,30)31/h3-6,9-11,20,22H,7-8,12-13H2,1-2H3/t20-,22-/m0/s1
• InChIKey: WBIQCXNWOKSHMP-UNMCSNQZSA-N
• XLogP: 6.14
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
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 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 123159364) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is Cc1nn(Cc2ccc(Cl)cc2C(F)(F)F)c2ccc(C=C3SC(=O)N([C@H]4CCN(C)C[C@@H]4F)C3=O)cc12.

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

The InChIKey is WBIQCXNWOKSHMP-UNMCSNQZSA-N. The full InChI is InChI=1S/C26H23ClF4N4O2S/c1-14-18-9-15(10-23-24(36)35(25(37)38-23)22-7-8-33(2)13-20(22)28)3-6-21(18)34(32-14)12-16-4-5-17(27)11-19(16)26(29,30)31/h3-6,9-11,20,22H,7-8,12-13H2,1-2H3/t20-,22-/m0/s1.

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 567.01 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-methylindazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123159364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).