4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile

C20H18F4N2O6S — CID 139300589

IUPAC4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(OCC(F)(F)F)c(O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C20H18F4N2O6S/c21-15-7-17(16(6-13(15)8-25)31-12-20(22,23)24)32-18-9-26(10-19(18,28)11-27)33(29,30)14-4-2-1-3-5-14/h1-7,18,27-28H,9-12H2/t18-,19+/m0/s1
InChIKeyAXANRCYVHLKLIK-RBUKOAKNSA-N
MW490.43 g/mol
LogP1.81
Rot. Bonds7

About 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile

4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile (PubChem CID 139300589) has the molecular formula C20H18F4N2O6S and a molecular weight of 490.43 g/mol. Its IUPAC name is 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
PubChem CID139300589
Molecular FormulaC20H18F4N2O6S
Molecular Weight490.43 g/mol
Exact Mass490.08
IUPAC Name4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile
SMILESN#Cc1cc(OCC(F)(F)F)c(O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@]2(O)CO)cc1F
InChIInChI=1S/C20H18F4N2O6S/c21-15-7-17(16(6-13(15)8-25)31-12-20(22,23)24)32-18-9-26(10-19(18,28)11-27)33(29,30)14-4-2-1-3-5-14/h1-7,18,27-28H,9-12H2/t18-,19+/m0/s1
InChIKeyAXANRCYVHLKLIK-RBUKOAKNSA-N
XLogP1.81
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The IUPAC name of 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile (CID 139300589) is 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile is N#Cc1cc(OCC(F)(F)F)c(O[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@]2(O)CO)cc1F.
What is the InChIKey of 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
The InChIKey is AXANRCYVHLKLIK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H18F4N2O6S/c21-15-7-17(16(6-13(15)8-25)31-12-20(22,23)24)32-18-9-26(10-19(18,28)11-27)33(29,30)14-4-2-1-3-5-14/h1-7,18,27-28H,9-12H2/t18-,19+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile?
4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile has a molecular weight of 490.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-(benzenesulfonyl)-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-(2,2,2-trifluoroethoxy)benzonitrile is sourced from PubChem (CID 139300589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).