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

C24H20ClF3N4O3S — CID 86659645

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 86659645) has the molecular formula C24H20ClF3N4O3S and a molecular weight of 536.96 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 86659645
• Molecular Formula: C24H20ClF3N4O3S
• Molecular Weight: 536.96 g/mol
• Exact Mass: 536.09
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C24H20ClF3N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/b21-8-/t19-,20-/m1/s1
• InChIKey: URMBCLYWOMRBAV-XMZCPZMQSA-N
• XLogP: 4.52
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.96
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
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 (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 86659645) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@@H]1CCNC[C@H]1O.

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

The InChIKey is URMBCLYWOMRBAV-XMZCPZMQSA-N. The full InChI is InChI=1S/C24H20ClF3N4O3S/c25-16-3-2-14(17(9-16)24(26,27)28)12-31-18-4-1-13(7-15(18)10-30-31)8-21-22(34)32(23(35)36-21)19-5-6-29-11-20(19)33/h1-4,7-10,19-20,29,33H,5-6,11-12H2/b21-8-/t19-,20-/m1/s1.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 536.96 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 86659645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).