5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

C28H25F7N4O2S — CID 123456626

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123456626) has the molecular formula C28H25F7N4O2S and a molecular weight of 614.59 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 123456626
• Molecular Formula: C28H25F7N4O2S
• Molecular Weight: 614.59 g/mol
• Exact Mass: 614.16
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)N1CC[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1
• InChI: InChI=1S/C28H25F7N4O2S/c1-15(2)37-8-7-23(21(29)14-37)39-25(40)24(42-26(39)41)10-16-3-6-22-18(9-16)12-36-38(22)13-17-4-5-19(27(30,31)32)11-20(17)28(33,34)35/h3-6,9-12,15,21,23H,7-8,13-14H2,1-2H3/t21-,23-/m0/s1
• InChIKey: QADAEHQFPOFNDB-GMAHTHKFSA-N
• XLogP: 6.98
• TPSA: 58.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.59
LogP ≤ 5	6.98
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-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 123456626) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione.

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

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is CC(C)N1CC[C@H](N2C(=O)SC(=Cc3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)C2=O)[C@@H](F)C1.

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

The InChIKey is QADAEHQFPOFNDB-GMAHTHKFSA-N. The full InChI is InChI=1S/C28H25F7N4O2S/c1-15(2)37-8-7-23(21(29)14-37)39-25(40)24(42-26(39)41)10-16-3-6-22-18(9-16)12-36-38(22)13-17-4-5-19(27(30,31)32)11-20(17)28(33,34)35/h3-6,9-12,15,21,23H,7-8,13-14H2,1-2H3/t21-,23-/m0/s1.

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

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 614.59 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123456626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).