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

C21H21F4NO3 — CID 69084006

IUPAC5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F4NO3/c1-3-28-18-6-4-5-16(22)19(18)17-11-13(2)20(27)26(17)12-14-7-9-15(10-8-14)29-21(23,24)25/h4-10,13,17H,3,11-12H2,1-2H3
InChIKeyPHWSQDIMXZLFQJ-UHFFFAOYSA-N
MW411.40 g/mol
LogP5.23
Rot. Bonds6

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

5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69084006) has the molecular formula C21H21F4NO3 and a molecular weight of 411.40 g/mol. Its IUPAC name is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69084006
Molecular FormulaC21H21F4NO3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H21F4NO3/c1-3-28-18-6-4-5-16(22)19(18)17-11-13(2)20(27)26(17)12-14-7-9-15(10-8-14)29-21(23,24)25/h4-10,13,17H,3,11-12H2,1-2H3
InChIKeyPHWSQDIMXZLFQJ-UHFFFAOYSA-N
XLogP5.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.40
LogP ≤ 55.23
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)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69084006) is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is PHWSQDIMXZLFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-3-28-18-6-4-5-16(22)19(18)17-11-13(2)20(27)26(17)12-14-7-9-15(10-8-14)29-21(23,24)25/h4-10,13,17H,3,11-12H2,1-2H3.
What are the key properties of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 411.40 g/mol, XLogP of 5.23, 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)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69084006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).