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

C25H23ClF4N4O2S — CID 58530860

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

(1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58530860) has the molecular formula C25H23ClF4N4O2S and a molecular weight of 555.00 g/mol. Its IUPAC name is (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530860
• Molecular Formula: C25H23ClF4N4O2S
• Molecular Weight: 555.00 g/mol
• Exact Mass: 554.12
• IUPAC Name: (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CN1CC[C@H](N2C(=O)C/S(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1
• InChI: InChI=1S/C25H23ClF4N4O2S/c1-32-7-6-22(20(27)12-32)34-23(35)14-37(24(34)36)13-15-2-5-21-17(8-15)10-31-33(21)11-16-3-4-18(26)9-19(16)25(28,29)30/h2-5,8-10,13,20,22H,6-7,11-12,14H2,1H3/t20-,22-,37?/m0/s1
• InChIKey: TVONNBUOTUYBHT-RCVQXHNPSA-N
• XLogP: 5.18
• TPSA: 58.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.00
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 58530860) is (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CN1CC[C@H](N2C(=O)C/S(=C\c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1.

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

The InChIKey is TVONNBUOTUYBHT-RCVQXHNPSA-N. The full InChI is InChI=1S/C25H23ClF4N4O2S/c1-32-7-6-22(20(27)12-32)34-23(35)14-37(24(34)36)13-15-2-5-21-17(8-15)10-31-33(21)11-16-3-4-18(26)9-19(16)25(28,29)30/h2-5,8-10,13,20,22H,6-7,11-12,14H2,1H3/t20-,22-,37?/m0/s1.

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

(1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 555.00 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).