1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

C22H25F3N2O4S — CID 137461006

IUPAC1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H25F3N2O4S/c1-22(2,29)20(28)27-10-9-18(26-32(30,31)21(24)25)19(27)12-14-5-3-6-15(11-14)16-7-4-8-17(23)13-16/h3-8,11,13,18-19,21,26,29H,9-10,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyOYEJMOIEYMDSKY-OALUTQOASA-N
MW470.51 g/mol
LogP2.92
Rot. Bonds7

About 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide

1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (PubChem CID 137461006) has the molecular formula C22H25F3N2O4S and a molecular weight of 470.51 g/mol. Its IUPAC name is 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
PubChem CID137461006
Molecular FormulaC22H25F3N2O4S
Molecular Weight470.51 g/mol
Exact Mass470.15
IUPAC Name1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
SMILESCC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C22H25F3N2O4S/c1-22(2,29)20(28)27-10-9-18(26-32(30,31)21(24)25)19(27)12-14-5-3-6-15(11-14)16-7-4-8-17(23)13-16/h3-8,11,13,18-19,21,26,29H,9-10,12H2,1-2H3/t18-,19-/m0/s1
InChIKeyOYEJMOIEYMDSKY-OALUTQOASA-N
XLogP2.92
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Oveporexton
CID 154617563
Firazorexton
CID 137460733
N-[(2S,3S)-2-[(3-bromo-2-fluorophenyl)methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460636
N-[(2R,3R)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460654
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460655
N-[1-(cyclobutanecarbonyl)-2-[[3-fluoro-5-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460656
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]cyclopropanesulfonamide
CID 137460691
N-[(2S,3S)-2-[[2-fluoro-3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460720
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[(3-phenylphenyl)methyl]pyrrolidin-3-yl]-1-fluoromethanesulfonamide
CID 137460750
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[2,5-difluoro-3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]ethanesulfonamide
CID 137460777
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-hydroxycyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137460794
N-[(2S,3S)-1-(bicyclo[1.1.1]pentane-1-carbonyl)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137460808

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide (CID 137461006) is 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is CC(C)(O)C(=O)N1CC[C@H](NS(=O)(=O)C(F)F)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
The InChIKey is OYEJMOIEYMDSKY-OALUTQOASA-N. The full InChI is InChI=1S/C22H25F3N2O4S/c1-22(2,29)20(28)27-10-9-18(26-32(30,31)21(24)25)19(27)12-14-5-3-6-15(11-14)16-7-4-8-17(23)13-16/h3-8,11,13,18-19,21,26,29H,9-10,12H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide?
1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide has a molecular weight of 470.51 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 137461006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).