(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

C20H19F4NO4 — CID 69082236

IUPAC(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyPXNXLOMDHVIHNB-GJZGRUSLSA-N
MW413.37 g/mol
LogP4.41
Rot. Bonds6

About (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one

(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69082236) has the molecular formula C20H19F4NO4 and a molecular weight of 413.37 g/mol. Its IUPAC name is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69082236
Molecular FormulaC20H19F4NO4
Molecular Weight413.37 g/mol
Exact Mass413.13
IUPAC Name(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1
InChIKeyPXNXLOMDHVIHNB-GJZGRUSLSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-Dihydroxyphenyl)-[2-(2-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 44590005
2-(2,6-Dimethoxyphenyl)-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-thiazolidin-4-one
CID 49805788
5-(2,6-Dimethoxyphenyl)-3-methyl-1-(4-(trifluoromethoxy)benzyl)pyrrolidin-2-one
CID 69080186
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080188
5-(2,6-Dimethoxyphenyl)-3,3-dimethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080268
7-(2,6-Dimethoxyphenyl)-1-(4-(trifluoromethoxy)benzyl)azepan-2-one
CID 69080890
6-(2-Ethoxy-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-2-one
CID 69080992
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-methoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081619
(3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081640
6-(2,6-Dimethoxyphenyl)-3-methyl-1-(4-(trifluoromethoxy)benzyl)piperidin-2-one
CID 69081642
6-(2,6-Dimethoxyphenyl)-1-(4-(trifluoromethoxy)benzyl)piperidin-2-one
CID 69081717
6-(2,6-Dimethoxyphenyl)-1-(1-(4-(trifluoromethoxy)phenyl)ethyl)piperidin-2-one
CID 69081821

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69082236) is (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1cccc(OC)c1[C@@H]1C[C@H](F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is PXNXLOMDHVIHNB-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19F4NO4/c1-27-16-4-3-5-17(28-2)18(16)15-10-14(21)19(26)25(15)11-12-6-8-13(9-7-12)29-20(22,23)24/h3-9,14-15H,10-11H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 413.37 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69082236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).