methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate

C20H20F3NO5S — CID 86264537

IUPACmethyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3NO5S/c1-28-16-11-18(19(25)29-2)24(12-16)30(26,27)17-8-6-13(7-9-17)14-4-3-5-15(10-14)20(21,22)23/h3-10,16,18H,11-12H2,1-2H3
InChIKeyORLWOMZGAFEECY-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.32
Rot. Bonds5

About methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate

methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 86264537) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID86264537
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Namemethyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC)CN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H20F3NO5S/c1-28-16-11-18(19(25)29-2)24(12-16)30(26,27)17-8-6-13(7-9-17)14-4-3-5-15(10-14)20(21,22)23/h3-10,16,18H,11-12H2,1-2H3
InChIKeyORLWOMZGAFEECY-UHFFFAOYSA-N
XLogP3.32
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 86264537) is methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(OC)CN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is ORLWOMZGAFEECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-28-16-11-18(19(25)29-2)24(12-16)30(26,27)17-8-6-13(7-9-17)14-4-3-5-15(10-14)20(21,22)23/h3-10,16,18H,11-12H2,1-2H3.
What are the key properties of methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 443.44 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 86264537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).