[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol

C19H20F5N3O3S — CID 177365967

IUPAC[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol
SMILES[H]/N=S(/NC1CCNC1Cc1cccc(-c2cc(F)cc(C(O)(O)O)c2)c1F)C(F)(F)F
InChIInChI=1S/C19H20F5N3O3S/c20-13-7-11(6-12(9-13)18(28,29)30)14-3-1-2-10(17(14)21)8-16-15(4-5-26-16)27-31(25)19(22,23)24/h1-3,6-7,9,15-16,26,28-30H,4-5,8H2,(H2,25,27)
InChIKeyPBLUOWPGSYWAMX-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.40
Rot. Bonds6

About [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol

[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol (PubChem CID 177365967) has the molecular formula C19H20F5N3O3S and a molecular weight of 465.44 g/mol. Its IUPAC name is [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol.

Molecular Properties

Compound Name[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol
PubChem CID177365967
Molecular FormulaC19H20F5N3O3S
Molecular Weight465.44 g/mol
Exact Mass465.11
IUPAC Name[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol
SMILES[H]/N=S(/NC1CCNC1Cc1cccc(-c2cc(F)cc(C(O)(O)O)c2)c1F)C(F)(F)F
InChIInChI=1S/C19H20F5N3O3S/c20-13-7-11(6-12(9-13)18(28,29)30)14-3-1-2-10(17(14)21)8-16-15(4-5-26-16)27-31(25)19(22,23)24/h1-3,6-7,9,15-16,26,28-30H,4-5,8H2,(H2,25,27)
InChIKeyPBLUOWPGSYWAMX-UHFFFAOYSA-N
XLogP2.40
TPSA108.60 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-fluoro-3-(3-fluoro-5-methylphenyl)phenyl]methyl]-N-(trifluoromethylsulfonimidoyl)pyrrolidin-3-amine
CID 177365845
ethane;[1-[2-[[2-fluoro-3-[3-fluoro-5-(trihydroxymethyl)phenyl]phenyl]methyl]-3-(trifluoromethylsulfinylamino)pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 177365941
2-[[3-(2,5-difluorophenyl)-2-fluorophenyl]methyl]-N-methylpyrrolidin-3-amine
CID 137471144
2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(sulfinatoamino)methyl]piperidine
CID 175949329
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365847
1-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(N,S-dimethylsulfinimidoyl)amino]pyrrolidin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 177365913
N-[2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfinamide
CID 177365719
(2S,3S)-N-[(1-fluorocyclopropyl)sulfonimidoyl]-2-[[2-fluoro-3-(3-methylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 177365740
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]-1,1,1-trifluoromethanesulfonamide
CID 137461229
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;methane
CID 172875778
N-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide;hydrate
CID 169492940
(2R)-1-[(2S,3S)-2-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidin-1-yl]-2-(methylamino)propan-1-one
CID 177365943

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol?
The IUPAC name of [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol (CID 177365967) is [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol.
What is the SMILES notation for [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol?
The canonical SMILES for [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol is [H]/N=S(/NC1CCNC1Cc1cccc(-c2cc(F)cc(C(O)(O)O)c2)c1F)C(F)(F)F.
What is the InChIKey of [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol?
The InChIKey is PBLUOWPGSYWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F5N3O3S/c20-13-7-11(6-12(9-13)18(28,29)30)14-3-1-2-10(17(14)21)8-16-15(4-5-26-16)27-31(25)19(22,23)24/h1-3,6-7,9,15-16,26,28-30H,4-5,8H2,(H2,25,27).
What are the key properties of [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol?
[3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol has a molecular weight of 465.44 g/mol, XLogP of 2.40, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-[2-fluoro-3-[[3-[(trifluoromethylsulfinimidoyl)amino]pyrrolidin-2-yl]methyl]phenyl]phenyl]methanetriol is sourced from PubChem (CID 177365967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).