methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate

C22H18F3N3O7S — CID 134378848

IUPACmethyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(C#N)ccc1OC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@@]1(O)CO
InChIInChI=1S/C22H18F3N3O7S/c1-34-20(30)16-6-13(8-26)2-4-17(16)35-19-10-28(11-21(19,31)12-29)36(32,33)18-5-3-15(22(23,24)25)7-14(18)9-27/h2-7,19,29,31H,10-12H2,1H3/t19?,21-/m1/s1
InChIKeyCYXWYCIVXFHUSF-VGAJERRHSA-N
MW525.46 g/mol
LogP1.41
Rot. Bonds6

About methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate

methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate (PubChem CID 134378848) has the molecular formula C22H18F3N3O7S and a molecular weight of 525.46 g/mol. Its IUPAC name is methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
PubChem CID134378848
Molecular FormulaC22H18F3N3O7S
Molecular Weight525.46 g/mol
Exact Mass525.08
IUPAC Namemethyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(C#N)ccc1OC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@@]1(O)CO
InChIInChI=1S/C22H18F3N3O7S/c1-34-20(30)16-6-13(8-26)2-4-17(16)35-19-10-28(11-21(19,31)12-29)36(32,33)18-5-3-15(22(23,24)25)7-14(18)9-27/h2-7,19,29,31H,10-12H2,1H3/t19?,21-/m1/s1
InChIKeyCYXWYCIVXFHUSF-VGAJERRHSA-N
XLogP1.41
TPSA160.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate?
The IUPAC name of methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate (CID 134378848) is methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate.
What is the SMILES notation for methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate?
The canonical SMILES for methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate is COC(=O)c1cc(C#N)ccc1OC1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)C[C@@]1(O)CO.
What is the InChIKey of methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate?
The InChIKey is CYXWYCIVXFHUSF-VGAJERRHSA-N. The full InChI is InChI=1S/C22H18F3N3O7S/c1-34-20(30)16-6-13(8-26)2-4-17(16)35-19-10-28(11-21(19,31)12-29)36(32,33)18-5-3-15(22(23,24)25)7-14(18)9-27/h2-7,19,29,31H,10-12H2,1H3/t19?,21-/m1/s1.
What are the key properties of methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate?
methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate has a molecular weight of 525.46 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-[(4R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4-hydroxy-4-(hydroxymethyl)pyrrolidin-3-yl]oxybenzoate is sourced from PubChem (CID 134378848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).