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

C21H21F4NO3 — CID 69085153

IUPAC5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H21F4NO3/c1-3-28-18-9-5-8-16(22)19(18)17-10-13(2)20(27)26(17)12-14-6-4-7-15(11-14)29-21(23,24)25/h4-9,11,13,17H,3,10,12H2,1-2H3
InChIKeyWCQJZAHESCTNJC-UHFFFAOYSA-N
MW411.40 g/mol
LogP5.23
Rot. Bonds6

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

5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69085153) 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-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69085153
Molecular FormulaC21H21F4NO3
Molecular Weight411.40 g/mol
Exact Mass411.15
IUPAC Name5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H21F4NO3/c1-3-28-18-9-5-8-16(22)19(18)17-10-13(2)20(27)26(17)12-14-6-4-7-15(11-14)29-21(23,24)25/h4-9,11,13,17H,3,10,12H2,1-2H3
InChIKeyWCQJZAHESCTNJC-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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Related Compounds

(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083541
5-(2,6-dimethoxyphenyl)-1-[[4-methoxy-3-(trifluoromethoxy)phenyl]methyl]-3-methylpyrrolidin-2-one
CID 69081747
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082408
(3S,5S)-3-chloro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082773
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123533148
(3S,5R)-3-chloro-5-(6-ethoxy-2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123526107
(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082279
(3S,5S)-3-amino-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 118731951
(5R)-1-[(3-methoxyphenyl)methyl]-3-methyl-5-(trifluoromethyl)pyrrolidin-2-one
CID 102390311
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082545
1-[[4-(2,2-difluoroethoxy)phenyl]methyl]-5-(2,6-dimethoxyphenyl)-3-methylpyrrolidin-2-one
CID 86695663

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69085153) is 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is WCQJZAHESCTNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO3/c1-3-28-18-9-5-8-16(22)19(18)17-10-13(2)20(27)26(17)12-14-6-4-7-15(11-14)29-21(23,24)25/h4-9,11,13,17H,3,10,12H2,1-2H3.
What are the key properties of 5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(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-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69085153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).