[5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate

C23H19F4N3O5S — CID 156567102

IUPAC[5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1(C)C
InChIInChI=1S/C23H19F4N3O5S/c1-13(31)34-18-7-14(9-28)17(24)8-19(18)35-21-11-30(12-22(21,2)3)36(32,33)20-5-4-16(23(25,26)27)6-15(20)10-29/h4-8,21H,11-12H2,1-3H3/t21-/m0/s1
InChIKeyHLXVZEKRCUPDBO-NRFANRHFSA-N
MW525.48 g/mol
LogP3.99
Rot. Bonds5

About [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate

[5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate (PubChem CID 156567102) has the molecular formula C23H19F4N3O5S and a molecular weight of 525.48 g/mol. Its IUPAC name is [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate.

Molecular Properties

Compound Name[5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate
PubChem CID156567102
Molecular FormulaC23H19F4N3O5S
Molecular Weight525.48 g/mol
Exact Mass525.10
IUPAC Name[5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate
SMILESCC(=O)Oc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1(C)C
InChIInChI=1S/C23H19F4N3O5S/c1-13(31)34-18-7-14(9-28)17(24)8-19(18)35-21-11-30(12-22(21,2)3)36(32,33)20-5-4-16(23(25,26)27)6-15(20)10-29/h4-8,21H,11-12H2,1-3H3/t21-/m0/s1
InChIKeyHLXVZEKRCUPDBO-NRFANRHFSA-N
XLogP3.99
TPSA120.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.48
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate?
The IUPAC name of [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate (CID 156567102) is [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate.
What is the SMILES notation for [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate?
The canonical SMILES for [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate is CC(=O)Oc1cc(C#N)c(F)cc1O[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2C#N)CC1(C)C.
What is the InChIKey of [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate?
The InChIKey is HLXVZEKRCUPDBO-NRFANRHFSA-N. The full InChI is InChI=1S/C23H19F4N3O5S/c1-13(31)34-18-7-14(9-28)17(24)8-19(18)35-21-11-30(12-22(21,2)3)36(32,33)20-5-4-16(23(25,26)27)6-15(20)10-29/h4-8,21H,11-12H2,1-3H3/t21-/m0/s1.
What are the key properties of [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate?
[5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate has a molecular weight of 525.48 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2-[(3R)-1-[2-cyano-4-(trifluoromethyl)phenyl]sulfonyl-4,4-dimethylpyrrolidin-3-yl]oxy-4-fluorophenyl] acetate is sourced from PubChem (CID 156567102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).