1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one

C21H23F3N2O2S — CID 169174003

IUPAC1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)C(NSCF)C1Cc1cccc(-c2ccccc2O)c1
InChIInChI=1S/C21H23F3N2O2S/c1-2-19(28)26-12-21(23,24)20(25-29-13-22)17(26)11-14-6-5-7-15(10-14)16-8-3-4-9-18(16)27/h3-10,17,20,25,27H,2,11-13H2,1H3
InChIKeySDYTZBODRYOEJX-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.39
Rot. Bonds7

About 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one

1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 169174003) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID169174003
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(F)(F)C(NSCF)C1Cc1cccc(-c2ccccc2O)c1
InChIInChI=1S/C21H23F3N2O2S/c1-2-19(28)26-12-21(23,24)20(25-29-13-22)17(26)11-14-6-5-7-15(10-14)16-8-3-4-9-18(16)27/h3-10,17,20,25,27H,2,11-13H2,1H3
InChIKeySDYTZBODRYOEJX-UHFFFAOYSA-N
XLogP4.39
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 154665197
CID 154665197
N-[(2S,3R)-2-[[3-(2,3-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]ethanesulfonamide
CID 154617517
N-[(2S,3R)-4,4-difluoro-1-(oxetane-2-carbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617542
CID 154665390
CID 154665390
1-[6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-7-(fluoromethylsulfanylamino)-5-azaspiro[2.4]heptan-5-yl]-3-fluoropropan-1-one
CID 169173682
N-[(2S,3R)-2-[[3-(2,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617475
ethane;[3-(ethylsulfanylamino)-4,4-difluoro-2-[[2-fluoro-3-(4-fluoro-3-methylphenyl)phenyl]methyl]pyrrolidin-1-yl]-(oxetan-2-yl)methanone
CID 154665150
N-[(2S,3S)-2-[(3-phenylphenyl)methyl]-1-propanoylpyrrolidin-3-yl]methanesulfonamide
CID 137461172
ethyl 2-[3-(2-hydroxyphenyl)phenyl]acetate
CID 23218458
1-[7-(difluoromethylsulfanylamino)-6-[[3-(3,5-difluorophenyl)-2-fluorophenyl]methyl]-5-azaspiro[2.4]heptan-5-yl]propan-1-one
CID 169173491
ethyl (2S,3R)-3-(ethylsulfonylamino)-4,4-difluoro-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 154617358
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one (CID 169174003) is 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC(F)(F)C(NSCF)C1Cc1cccc(-c2ccccc2O)c1.
What is the InChIKey of 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is SDYTZBODRYOEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c1-2-19(28)26-12-21(23,24)20(25-29-13-22)17(26)11-14-6-5-7-15(10-14)16-8-3-4-9-18(16)27/h3-10,17,20,25,27H,2,11-13H2,1H3.
What are the key properties of 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one?
1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 424.49 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-difluoro-3-(fluoromethylsulfanylamino)-2-[[3-(2-hydroxyphenyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 169174003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).