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

C20H19F4NO4 — CID 69082408

IUPAC(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H19F4NO4/c1-2-28-17-9-5-7-13(21)18(17)14-10-15(26)19(27)25(14)11-12-6-3-4-8-16(12)29-20(22,23)24/h3-9,14-15,26H,2,10-11H2,1H3/t14-,15+/m0/s1
InChIKeyXQANDJLYKPJHPA-LSDHHAIUSA-N
MW413.37 g/mol
LogP3.96
Rot. Bonds6

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

(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082408) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082408
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Name(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C20H19F4NO4/c1-2-28-17-9-5-7-13(21)18(17)14-10-15(26)19(27)25(14)11-12-6-3-4-8-16(12)29-20(22,23)24/h3-9,14-15,26H,2,10-11H2,1H3/t14-,15+/m0/s1
InChIKeyXQANDJLYKPJHPA-LSDHHAIUSA-N
XLogP3.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(3R,5S)-5-(2-fluoro-6-propan-2-yloxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082279
5-(2-ethoxy-6-fluorophenyl)-3-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69085153
5-(2-chloro-6-methoxyphenyl)-3-hydroxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083631
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
(3S,5S)-3-chloro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082773
(3S,5R)-3-chloro-5-(2-ethoxy-4,6-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123533148
2-(2,6-dimethoxyphenyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
CID 87152821
(3S,5R)-3-chloro-5-(6-ethoxy-2,3-difluorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 123526107
(2R)-5-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 66645103
(3aR,6aS)-5-(2-methoxyethyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91905915
ethane;1-ethyl-2-(trifluoromethoxy)benzene
CID 177219375

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082408) is (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is CCOc1cccc(F)c1[C@@H]1C[C@@H](O)C(=O)N1Cc1ccccc1OC(F)(F)F.
What is the InChIKey of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is XQANDJLYKPJHPA-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-2-28-17-9-5-7-13(21)18(17)14-10-15(26)19(27)25(14)11-12-6-3-4-8-16(12)29-20(22,23)24/h3-9,14-15,26H,2,10-11H2,1H3/t14-,15+/m0/s1.
What are the key properties of (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 413.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(2-ethoxy-6-fluorophenyl)-3-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).