4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

C22H21F3N2O2S — CID 56666853

IUPAC4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCSc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3
InChIKeyMFUPVAJJYYGPPT-UHFFFAOYSA-N
MW434.48 g/mol
LogP5.11
Rot. Bonds5

About 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (PubChem CID 56666853) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
PubChem CID56666853
Molecular FormulaC22H21F3N2O2S
Molecular Weight434.48 g/mol
Exact Mass434.13
IUPAC Name4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILESCSc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3
InChIKeyMFUPVAJJYYGPPT-UHFFFAOYSA-N
XLogP5.11
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile (CID 56666853) is 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is CSc1ccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
The InChIKey is MFUPVAJJYYGPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-21(2)13-27(12-14-4-8-17(30-3)9-5-14)20(28)19(21)29-16-7-6-15(11-26)18(10-16)22(23,24)25/h4-10,19H,12-13H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile has a molecular weight of 434.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56666853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).