methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate

C22H31F3N2O5S — CID 154622578

IUPACmethyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)C1CC(C)N(C(=O)OC)C1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O5S/c1-14-12-20(33(29,30)26-2)19(27(14)21(28)31-3)13-32-16-10-8-15(9-11-16)17-6-4-5-7-18(17)22(23,24)25/h4-7,14-16,19-20,26H,8-13H2,1-3H3
InChIKeyFVFTWAZAKVIGHG-UHFFFAOYSA-N
MW492.56 g/mol
LogP3.90
Rot. Bonds6

About methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate

methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 154622578) has the molecular formula C22H31F3N2O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
PubChem CID154622578
Molecular FormulaC22H31F3N2O5S
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC Namemethyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
SMILESCNS(=O)(=O)C1CC(C)N(C(=O)OC)C1COC1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C22H31F3N2O5S/c1-14-12-20(33(29,30)26-2)19(27(14)21(28)31-3)13-32-16-10-8-15(9-11-16)17-6-4-5-7-18(17)22(23,24)25/h4-7,14-16,19-20,26H,8-13H2,1-3H3
InChIKeyFVFTWAZAKVIGHG-UHFFFAOYSA-N
XLogP3.90
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate (CID 154622578) is methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate is CNS(=O)(=O)C1CC(C)N(C(=O)OC)C1COC1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is FVFTWAZAKVIGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O5S/c1-14-12-20(33(29,30)26-2)19(27(14)21(28)31-3)13-32-16-10-8-15(9-11-16)17-6-4-5-7-18(17)22(23,24)25/h4-7,14-16,19-20,26H,8-13H2,1-3H3.
What are the key properties of methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate?
methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-(methylsulfamoyl)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154622578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).