2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile

C23H24F4N2O6S — CID 134367537

IUPAC2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@]1(O)CO
InChIInChI=1S/C23H24F4N2O6S/c1-14(2)11-34-19-7-15(9-28)18(24)8-20(19)35-21-10-29(12-22(21,31)13-30)36(32,33)17-5-3-16(4-6-17)23(25,26)27/h3-8,14,21,30-31H,10-13H2,1-2H3/t21-,22+/m0/s1
InChIKeyYPSQKUXGRYPZMP-FCHUYYIVSA-N
MW532.51 g/mol
LogP2.93
Rot. Bonds8

About 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile

2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile (PubChem CID 134367537) has the molecular formula C23H24F4N2O6S and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile
PubChem CID134367537
Molecular FormulaC23H24F4N2O6S
Molecular Weight532.51 g/mol
Exact Mass532.13
IUPAC Name2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile
SMILESCC(C)COc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@]1(O)CO
InChIInChI=1S/C23H24F4N2O6S/c1-14(2)11-34-19-7-15(9-28)18(24)8-20(19)35-21-10-29(12-22(21,31)13-30)36(32,33)17-5-3-16(4-6-17)23(25,26)27/h3-8,14,21,30-31H,10-13H2,1-2H3/t21-,22+/m0/s1
InChIKeyYPSQKUXGRYPZMP-FCHUYYIVSA-N
XLogP2.93
TPSA120.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile 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 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile?
The IUPAC name of 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile (CID 134367537) is 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile.
What is the SMILES notation for 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile?
The canonical SMILES for 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile is CC(C)COc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@]1(O)CO.
What is the InChIKey of 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile?
The InChIKey is YPSQKUXGRYPZMP-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H24F4N2O6S/c1-14(2)11-34-19-7-15(9-28)18(24)8-20(19)35-21-10-29(12-22(21,31)13-30)36(32,33)17-5-3-16(4-6-17)23(25,26)27/h3-8,14,21,30-31H,10-13H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile?
2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile has a molecular weight of 532.51 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3S,4R)-4-hydroxy-4-(hydroxymethyl)-1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxy-5-(2-methylpropoxy)benzonitrile is sourced from PubChem (CID 134367537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).