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

C25H20F6N4O3S — CID 90307829

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC[C@@H]1O
InChIInChI=1S/C25H20F6N4O3S/c26-24(27,28)16-3-2-14(17(9-16)25(29,30)31)12-34-18-4-1-13(7-15(18)10-33-34)8-21-22(37)35(23(38)39-21)19-5-6-32-11-20(19)36/h1-4,7-10,19-20,32,36H,5-6,11-12H2/b21-8-/t19-,20-/m0/s1
InChIKeyVXLIJSSQBGBOAQ-ACQZDVIFSA-N
MW570.52 g/mol
LogP4.88
Rot. Bonds4

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 90307829) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-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-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
PubChem CID90307829
Molecular FormulaC25H20F6N4O3S
Molecular Weight570.52 g/mol
Exact Mass570.12
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione
SMILESO=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC[C@@H]1O
InChIInChI=1S/C25H20F6N4O3S/c26-24(27,28)16-3-2-14(17(9-16)25(29,30)31)12-34-18-4-1-13(7-15(18)10-33-34)8-21-22(37)35(23(38)39-21)19-5-6-32-11-20(19)36/h1-4,7-10,19-20,32,36H,5-6,11-12H2/b21-8-/t19-,20-/m0/s1
InChIKeyVXLIJSSQBGBOAQ-ACQZDVIFSA-N
XLogP4.88
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-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-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione (CID 90307829) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-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-[(3S,4S)-3-hydroxypiperidin-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-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione is O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C(=O)N1[C@H]1CCNC[C@@H]1O.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is VXLIJSSQBGBOAQ-ACQZDVIFSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c26-24(27,28)16-3-2-14(17(9-16)25(29,30)31)12-34-18-4-1-13(7-15(18)10-33-34)8-21-22(37)35(23(38)39-21)19-5-6-32-11-20(19)36/h1-4,7-10,19-20,32,36H,5-6,11-12H2/b21-8-/t19-,20-/m0/s1.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione has a molecular weight of 570.52 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(3S,4S)-3-hydroxypiperidin-4-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 90307829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).