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

C17H19F4N3O4S — CID 178165384

IUPAC5-[2-fluoro-6-methoxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc(CCN2CC/C(=C\C(F)(F)F)C2)cc(F)c1N1CC(=O)NS1(=O)=O
InChIInChI=1S/C17H19F4N3O4S/c1-28-14-7-11(2-4-23-5-3-12(9-23)8-17(19,20)21)6-13(18)16(14)24-10-15(25)22-29(24,26)27/h6-8H,2-5,9-10H2,1H3,(H,22,25)/b12-8+
InChIKeyFPOIMPFHPIEBHQ-XYOKQWHBSA-N
MW437.42 g/mol
LogP1.75
Rot. Bonds5

About 5-[2-fluoro-6-methoxy-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-methoxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 178165384) has the molecular formula C17H19F4N3O4S and a molecular weight of 437.42 g/mol. Its IUPAC name is 5-[2-fluoro-6-methoxy-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-methoxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID178165384
Molecular FormulaC17H19F4N3O4S
Molecular Weight437.42 g/mol
Exact Mass437.10
IUPAC Name5-[2-fluoro-6-methoxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCOc1cc(CCN2CC/C(=C\C(F)(F)F)C2)cc(F)c1N1CC(=O)NS1(=O)=O
InChIInChI=1S/C17H19F4N3O4S/c1-28-14-7-11(2-4-23-5-3-12(9-23)8-17(19,20)21)6-13(18)16(14)24-10-15(25)22-29(24,26)27/h6-8H,2-5,9-10H2,1H3,(H,22,25)/b12-8+
InChIKeyFPOIMPFHPIEBHQ-XYOKQWHBSA-N
XLogP1.75
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
5-[4-[2-(6-azaspiro[2.5]octan-6-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242149
5-[4-[2-(4-ethylpiperidin-1-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242252
5-[4-[2-(1,3-dihydroisoindol-2-yl)ethyl]-2-fluoro-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242184
5-[2-fluoro-4-[2-(3-fluoroazetidin-1-yl)ethyl]-6-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 169242074
5-[2-fluoro-6-hydroxy-4-[2-[(3R)-3-(2-methylprop-2-enyl)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176695972
5-[8-fluoro-6-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155103057
tert-butyl 2-[2-[3-fluoro-5-phenylmethoxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]pyrrolidine-1-carboxylate
CID 169242234
1-[2-(3-fluoro-5-methoxy-4-methylphenyl)ethyl]piperazine
CID 117384405
5-[2-fluoro-6-hydroxy-4-[[(6-oxopiperidin-2-yl)amino]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171990974
5-[2-fluoro-6-[(4-methoxyphenyl)methoxy]-4-[(1,3-thiazol-2-ylamino)methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171764128
N-[3-fluoro-5-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]-3,4-dimethoxybenzenesulfonamide
CID 166165203

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-methoxy-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-methoxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 178165384) is 5-[2-fluoro-6-methoxy-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-methoxy-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-methoxy-4-[2-[(3E)-3-(2,2,2-trifluoroethylidene)pyrrolidin-1-yl]ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is COc1cc(CCN2CC/C(=C\C(F)(F)F)C2)cc(F)c1N1CC(=O)NS1(=O)=O.
What is the InChIKey of 5-[2-fluoro-6-methoxy-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 FPOIMPFHPIEBHQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H19F4N3O4S/c1-28-14-7-11(2-4-23-5-3-12(9-23)8-17(19,20)21)6-13(18)16(14)24-10-15(25)22-29(24,26)27/h6-8H,2-5,9-10H2,1H3,(H,22,25)/b12-8+.
What are the key properties of 5-[2-fluoro-6-methoxy-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-methoxy-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 437.42 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-methoxy-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 178165384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).