5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one

C21H20F5NO3 — CID 69083660

IUPAC5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H20F5NO3/c1-3-29-18-6-4-5-14(22)19(18)16-9-12(2)20(28)27(16)11-13-7-8-17(15(23)10-13)30-21(24,25)26/h4-8,10,12,16H,3,9,11H2,1-2H3
InChIKeyYOPYIDHDUWIJLO-UHFFFAOYSA-N
MW429.39 g/mol
LogP5.37
Rot. Bonds6

About 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one

5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one (PubChem CID 69083660) has the molecular formula C21H20F5NO3 and a molecular weight of 429.39 g/mol. Its IUPAC name is 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one
PubChem CID69083660
Molecular FormulaC21H20F5NO3
Molecular Weight429.39 g/mol
Exact Mass429.14
IUPAC Name5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C21H20F5NO3/c1-3-29-18-6-4-5-14(22)19(18)16-9-12(2)20(28)27(16)11-13-7-8-17(15(23)10-13)30-21(24,25)26/h4-8,10,12,16H,3,9,11H2,1-2H3
InChIKeyYOPYIDHDUWIJLO-UHFFFAOYSA-N
XLogP5.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one?
The IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one (CID 69083660) is 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one.
What is the SMILES notation for 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one?
The canonical SMILES for 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one?
The InChIKey is YOPYIDHDUWIJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5NO3/c1-3-29-18-6-4-5-14(22)19(18)16-9-12(2)20(28)27(16)11-13-7-8-17(15(23)10-13)30-21(24,25)26/h4-8,10,12,16H,3,9,11H2,1-2H3.
What are the key properties of 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one?
5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one has a molecular weight of 429.39 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxy-6-fluorophenyl)-1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one is sourced from PubChem (CID 69083660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).