5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C16H17F4N3O4S — CID 178165361

IUPAC5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CC/C(=C\C(F)(F)F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H17F4N3O4S/c17-12-5-10(1-3-22-4-2-11(8-22)7-16(18,19)20)6-13(24)15(12)23-9-14(25)21-28(23,26)27/h5-7,24H,1-4,8-9H2,(H,21,25)/b11-7+
InChIKeyULRGGGZMDISYOQ-YRNVUSSQSA-N
MW423.39 g/mol
LogP1.45
Rot. Bonds4

About 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 178165361) has the molecular formula C16H17F4N3O4S and a molecular weight of 423.39 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID178165361
Molecular FormulaC16H17F4N3O4S
Molecular Weight423.39 g/mol
Exact Mass423.09
IUPAC Name5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CCN3CC/C(=C\C(F)(F)F)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C16H17F4N3O4S/c17-12-5-10(1-3-22-4-2-11(8-22)7-16(18,19)20)6-13(24)15(12)23-9-14(25)21-28(23,26)27/h5-7,24H,1-4,8-9H2,(H,21,25)/b11-7+
InChIKeyULRGGGZMDISYOQ-YRNVUSSQSA-N
XLogP1.45
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 178165361) is 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CCN3CC/C(=C\C(F)(F)F)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is ULRGGGZMDISYOQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H17F4N3O4S/c17-12-5-10(1-3-22-4-2-11(8-22)7-16(18,19)20)6-13(24)15(12)23-9-14(25)21-28(23,26)27/h5-7,24H,1-4,8-9H2,(H,21,25)/b11-7+.
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 423.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 178165361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).