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

C20H15F4N3O5S — CID 139300801

IUPAC4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(F)c1
InChIInChI=1S/C20H15F4N3O5S/c21-15-5-12(7-25)1-3-16(15)32-18-9-27(10-19(18,29)11-28)33(30,31)17-4-2-14(20(22,23)24)6-13(17)8-26/h1-6,18,28-29H,9-11H2/t18-,19+/m0/s1
InChIKeyGPWPVGZKMNYBCK-RBUKOAKNSA-N
MW485.42 g/mol
LogP1.76
Rot. Bonds5

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

4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile (PubChem CID 139300801) has the molecular formula C20H15F4N3O5S and a molecular weight of 485.42 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-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
PubChem CID139300801
Molecular FormulaC20H15F4N3O5S
Molecular Weight485.42 g/mol
Exact Mass485.07
IUPAC Name4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile
SMILESN#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(F)c1
InChIInChI=1S/C20H15F4N3O5S/c21-15-5-12(7-25)1-3-16(15)32-18-9-27(10-19(18,29)11-28)33(30,31)17-4-2-14(20(22,23)24)6-13(17)8-26/h1-6,18,28-29H,9-11H2/t18-,19+/m0/s1
InChIKeyGPWPVGZKMNYBCK-RBUKOAKNSA-N
XLogP1.76
TPSA134.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile 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-fluorobenzonitrile?
The IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile (CID 139300801) is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile.
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-fluorobenzonitrile?
The canonical SMILES for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile is N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)c(F)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-fluorobenzonitrile?
The InChIKey is GPWPVGZKMNYBCK-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H15F4N3O5S/c21-15-5-12(7-25)1-3-16(15)32-18-9-27(10-19(18,29)11-28)33(30,31)17-4-2-14(20(22,23)24)6-13(17)8-26/h1-6,18,28-29H,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-fluorobenzonitrile?
4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-3-fluorobenzonitrile has a molecular weight of 485.42 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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-fluorobenzonitrile is sourced from PubChem (CID 139300801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).