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

C25H21F4NO5S — CID 121143025

IUPACmethyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F4NO5S/c1-34-24(31)22-14-19(35-23-8-3-2-7-21(23)26)15-30(22)36(32,33)20-11-9-16(10-12-20)17-5-4-6-18(13-17)25(27,28)29/h2-13,19,22H,14-15H2,1H3
InChIKeyUTIGCGARBSKXHH-UHFFFAOYSA-N
MW523.50 g/mol
LogP4.90
Rot. Bonds6

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

methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 121143025) has the molecular formula C25H21F4NO5S and a molecular weight of 523.50 g/mol. Its IUPAC name is methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID121143025
Molecular FormulaC25H21F4NO5S
Molecular Weight523.50 g/mol
Exact Mass523.11
IUPAC Namemethyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H21F4NO5S/c1-34-24(31)22-14-19(35-23-8-3-2-7-21(23)26)15-30(22)36(32,33)20-11-9-16(10-12-20)17-5-4-6-18(13-17)25(27,28)29/h2-13,19,22H,14-15H2,1H3
InChIKeyUTIGCGARBSKXHH-UHFFFAOYSA-N
XLogP4.90
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate (CID 121143025) is methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccccc2F)CN1S(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is UTIGCGARBSKXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO5S/c1-34-24(31)22-14-19(35-23-8-3-2-7-21(23)26)15-30(22)36(32,33)20-11-9-16(10-12-20)17-5-4-6-18(13-17)25(27,28)29/h2-13,19,22H,14-15H2,1H3.
What are the key properties of methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 523.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 121143025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).