4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile

C20H15F4N3O6S — CID 134367546

About 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile

4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile (PubChem CID 134367546) has the molecular formula C20H15F4N3O6S and a molecular weight of 501.41 g/mol. Its IUPAC name is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile.

Molecular Properties

• Compound Name: 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile
• PubChem CID: 134367546
• Molecular Formula: C20H15F4N3O6S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.06
• IUPAC Name: 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile
• SMILES: N#Cc1cc(O)c(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F
• InChI: InChI=1S/C20H15F4N3O6S/c21-14-5-16(15(29)4-11(14)6-25)33-18-8-27(9-19(18,30)10-28)34(31,32)17-2-1-13(20(22,23)24)3-12(17)7-26/h1-5,18,28-30H,8-10H2/t18-,19+/m0/s1
• InChIKey: SLINGTBXDDBVPA-RBUKOAKNSA-N
• XLogP: 1.47
• TPSA: 154.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-2-fluoro-5-hydroxybenzonitrile?

The IUPAC name of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile (CID 134367546) is 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-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-2-fluoro-5-hydroxybenzonitrile?

The canonical SMILES for 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile is N#Cc1cc(O)c(O[C@H]2CN(S(=O)(=O)c3ccc(C(F)(F)F)cc3C#N)C[C@@]2(O)CO)cc1F.

What is the InChIKey of 4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile?

The InChIKey is SLINGTBXDDBVPA-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H15F4N3O6S/c21-14-5-16(15(29)4-11(14)6-25)33-18-8-27(9-19(18,30)10-28)34(31,32)17-2-1-13(20(22,23)24)3-12(17)7-26/h1-5,18,28-30H,8-10H2/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-2-fluoro-5-hydroxybenzonitrile?

4-[(3S,4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxy-2-fluoro-5-hydroxybenzonitrile has a molecular weight of 501.41 g/mol, XLogP of 1.47, 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-2-fluoro-5-hydroxybenzonitrile is sourced from PubChem (CID 134367546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).