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

C27H23F7N4O2S — CID 58530534

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 58530534) has the molecular formula C27H23F7N4O2S and a molecular weight of 600.56 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58530534
• Molecular Formula: C27H23F7N4O2S
• Molecular Weight: 600.56 g/mol
• Exact Mass: 600.14
• IUPAC Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CCN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1
• InChI: InChI=1S/C27H23F7N4O2S/c1-2-36-8-7-22(20(28)14-36)38-24(39)23(41-25(38)40)10-15-3-6-21-17(9-15)12-35-37(21)13-16-4-5-18(26(29,30)31)11-19(16)27(32,33)34/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/b23-10-/t20-,22-/m1/s1
• InChIKey: QMAQHRDHGVNJMG-RBUZYTMVSA-N
• XLogP: 6.59
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.56
LogP ≤ 5	6.59
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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 58530534) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CCN1CC[C@@H](N2C(=O)S/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)C2=O)[C@H](F)C1.

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

The InChIKey is QMAQHRDHGVNJMG-RBUZYTMVSA-N. The full InChI is InChI=1S/C27H23F7N4O2S/c1-2-36-8-7-22(20(28)14-36)38-24(39)23(41-25(38)40)10-15-3-6-21-17(9-15)12-35-37(21)13-16-4-5-18(26(29,30)31)11-19(16)27(32,33)34/h3-6,9-12,20,22H,2,7-8,13-14H2,1H3/b23-10-/t20-,22-/m1/s1.

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 600.56 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3R,4R)-1-ethyl-3-fluoropiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).