3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

C20H22F3NO2S — CID 46947894

IUPAC3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESCSc1ccc(OC2(C)CCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C20H22F3NO2S/c1-19(25-16-7-9-18(27-2)10-8-16)11-12-24(14-19)13-15-3-5-17(6-4-15)26-20(21,22)23/h3-10H,11-14H2,1-2H3
InChIKeyLAHABZCOMJERJB-UHFFFAOYSA-N
MW397.46 g/mol
LogP5.35
Rot. Bonds6

About 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine

3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (PubChem CID 46947894) has the molecular formula C20H22F3NO2S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
PubChem CID46947894
Molecular FormulaC20H22F3NO2S
Molecular Weight397.46 g/mol
Exact Mass397.13
IUPAC Name3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
SMILESCSc1ccc(OC2(C)CCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C20H22F3NO2S/c1-19(25-16-7-9-18(27-2)10-8-16)11-12-24(14-19)13-15-3-5-17(6-4-15)26-20(21,22)23/h3-10H,11-14H2,1-2H3
InChIKeyLAHABZCOMJERJB-UHFFFAOYSA-N
XLogP5.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The IUPAC name of 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine (CID 46947894) is 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine.
What is the SMILES notation for 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The canonical SMILES for 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is CSc1ccc(OC2(C)CCN(Cc3ccc(OC(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
The InChIKey is LAHABZCOMJERJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO2S/c1-19(25-16-7-9-18(27-2)10-8-16)11-12-24(14-19)13-15-3-5-17(6-4-15)26-20(21,22)23/h3-10H,11-14H2,1-2H3.
What are the key properties of 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine?
3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine has a molecular weight of 397.46 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(4-methylsulfanylphenoxy)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine is sourced from PubChem (CID 46947894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).