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

C24H19ClF4N4O2S — CID 123613235

IUPAC5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CNCC[C@H]1F
InChIInChI=1S/C24H19ClF4N4O2S/c25-16-3-2-14(17(9-16)24(27,28)29)12-32-19-4-1-13(7-15(19)10-31-32)8-21-22(34)33(23(35)36-21)20-11-30-6-5-18(20)26/h1-4,7-10,18,20,30H,5-6,11-12H2/t18-,20+/m1/s1
InChIKeyQOFBTEHYBBDSDL-QUCCMNQESA-N
MW538.95 g/mol
LogP5.49
Rot. Bonds4

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

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 123613235) has the molecular formula C24H19ClF4N4O2S and a molecular weight of 538.95 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID123613235
Molecular FormulaC24H19ClF4N4O2S
Molecular Weight538.95 g/mol
Exact Mass538.09
IUPAC Name5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CNCC[C@H]1F
InChIInChI=1S/C24H19ClF4N4O2S/c25-16-3-2-14(17(9-16)24(27,28)29)12-32-19-4-1-13(7-15(19)10-31-32)8-21-22(34)33(23(35)36-21)20-11-30-6-5-18(20)26/h1-4,7-10,18,20,30H,5-6,11-12H2/t18-,20+/m1/s1
InChIKeyQOFBTEHYBBDSDL-QUCCMNQESA-N
XLogP5.49
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.95
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 123613235) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CNCC[C@H]1F.
What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is QOFBTEHYBBDSDL-QUCCMNQESA-N. The full InChI is InChI=1S/C24H19ClF4N4O2S/c25-16-3-2-14(17(9-16)24(27,28)29)12-32-19-4-1-13(7-15(19)10-31-32)8-21-22(34)33(23(35)36-21)20-11-30-6-5-18(20)26/h1-4,7-10,18,20,30H,5-6,11-12H2/t18-,20+/m1/s1.
What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?
5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 538.95 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 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]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 123613235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).