4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile

C20H16F3N3O6S — CID 134367567

IUPAC4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(O)c1
InChIInChI=1S/C20H16F3N3O6S/c21-20(22,23)14-2-4-17(13(6-14)8-25)33(30,31)26-9-18(19(29,10-26)11-27)32-16-3-1-12(7-24)5-15(16)28/h1-6,18,27-29H,9-11H2/t18-,19+/m0/s1
InChIKeyXABZUWSMJXKIRT-RBUKOAKNSA-N
MW483.42 g/mol
LogP1.33
Rot. Bonds5

About 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile

4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile (PubChem CID 134367567) has the molecular formula C20H16F3N3O6S and a molecular weight of 483.42 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile
PubChem CID134367567
Molecular FormulaC20H16F3N3O6S
Molecular Weight483.42 g/mol
Exact Mass483.07
IUPAC Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(O)c1
InChIInChI=1S/C20H16F3N3O6S/c21-20(22,23)14-2-4-17(13(6-14)8-25)33(30,31)26-9-18(19(29,10-26)11-27)32-16-3-1-12(7-24)5-15(16)28/h1-6,18,27-29H,9-11H2/t18-,19+/m0/s1
InChIKeyXABZUWSMJXKIRT-RBUKOAKNSA-N
XLogP1.33
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile (CID 134367567) is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile.
What is the SMILES notation for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(O)c1.
What is the InChIKey of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile?
The InChIKey is XABZUWSMJXKIRT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H16F3N3O6S/c21-20(22,23)14-2-4-17(13(6-14)8-25)33(30,31)26-9-18(19(29,10-26)11-27)32-16-3-1-12(7-24)5-15(16)28/h1-6,18,27-29H,9-11H2/t18-,19+/m0/s1.
What are the key properties of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile?
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile has a molecular weight of 483.42 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-hydroxybenzonitrile is sourced from PubChem (CID 134367567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).