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

C25H19F7N4O2S — CID 54674247

IUPAC(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-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]1CNCC[C@H]1F
InChIInChI=1S/C25H19F7N4O2S/c26-18-5-6-33-11-20(18)36-22(37)21(39-23(36)38)8-13-1-4-19-15(7-13)10-34-35(19)12-14-2-3-16(24(27,28)29)9-17(14)25(30,31)32/h1-4,7-10,18,20,33H,5-6,11-12H2/b21-8-/t18-,20+/m1/s1
InChIKeyIUSCZLFQBBSNNI-RJHPCERSSA-N
MW572.51 g/mol
LogP5.86
Rot. Bonds4

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione (PubChem CID 54674247) has the molecular formula C25H19F7N4O2S and a molecular weight of 572.51 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-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,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
PubChem CID54674247
Molecular FormulaC25H19F7N4O2S
Molecular Weight572.51 g/mol
Exact Mass572.11
IUPAC Name(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-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]1CNCC[C@H]1F
InChIInChI=1S/C25H19F7N4O2S/c26-18-5-6-33-11-20(18)36-22(37)21(39-23(36)38)8-13-1-4-19-15(7-13)10-34-35(19)12-14-2-3-16(24(27,28)29)9-17(14)25(30,31)32/h1-4,7-10,18,20,33H,5-6,11-12H2/b21-8-/t18-,20+/m1/s1
InChIKeyIUSCZLFQBBSNNI-RJHPCERSSA-N
XLogP5.86
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 55.86
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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-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,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione (CID 54674247) is (5Z)-5-[[1-[[2,4-bis(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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-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,4R)-4-fluoropiperidin-3-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]1CNCC[C@H]1F.
What is the InChIKey of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IUSCZLFQBBSNNI-RJHPCERSSA-N. The full InChI is InChI=1S/C25H19F7N4O2S/c26-18-5-6-33-11-20(18)36-22(37)21(39-23(36)38)8-13-1-4-19-15(7-13)10-34-35(19)12-14-2-3-16(24(27,28)29)9-17(14)25(30,31)32/h1-4,7-10,18,20,33H,5-6,11-12H2/b21-8-/t18-,20+/m1/s1.
What are the key properties of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione?
(5Z)-5-[[1-[[2,4-bis(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 572.51 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 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-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 54674247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).