5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C15H15F4N3O4S — CID 168900483

IUPAC5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3=CCN(CC(F)(F)F)CC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C15H15F4N3O4S/c16-13-10(9-3-5-21(6-4-9)8-15(17,18)19)1-2-11(23)14(13)22-7-12(24)20-27(22,25)26/h1-3,23H,4-8H2,(H,20,24)
InChIKeyKCXQZCHYRKUNKX-UHFFFAOYSA-N
MW409.36 g/mol
LogP1.36
Rot. Bonds3

About 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 168900483) has the molecular formula C15H15F4N3O4S and a molecular weight of 409.36 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID168900483
Molecular FormulaC15H15F4N3O4S
Molecular Weight409.36 g/mol
Exact Mass409.07
IUPAC Name5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)ccc(C3=CCN(CC(F)(F)F)CC3)c2F)S(=O)(=O)N1
InChIInChI=1S/C15H15F4N3O4S/c16-13-10(9-3-5-21(6-4-9)8-15(17,18)19)1-2-11(23)14(13)22-7-12(24)20-27(22,25)26/h1-3,23H,4-8H2,(H,20,24)
InChIKeyKCXQZCHYRKUNKX-UHFFFAOYSA-N
XLogP1.36
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 168900483) is 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)ccc(C3=CCN(CC(F)(F)F)CC3)c2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is KCXQZCHYRKUNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N3O4S/c16-13-10(9-3-5-21(6-4-9)8-15(17,18)19)1-2-11(23)14(13)22-7-12(24)20-27(22,25)26/h1-3,23H,4-8H2,(H,20,24).
What are the key properties of 5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 409.36 g/mol, XLogP of 1.36, 3 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-3-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 168900483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).