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

C20H18ClF4NO4 — CID 69081776

IUPAC5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)c(OC)c1C1CC(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF4NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3
InChIKeyALKRIZHABJGFFB-UHFFFAOYSA-N
MW447.81 g/mol
LogP5.07
Rot. Bonds6

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

5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (PubChem CID 69081776) has the molecular formula C20H18ClF4NO4 and a molecular weight of 447.81 g/mol. Its IUPAC name is 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
PubChem CID69081776
Molecular FormulaC20H18ClF4NO4
Molecular Weight447.81 g/mol
Exact Mass447.09
IUPAC Name5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
SMILESCOc1ccc(Cl)c(OC)c1C1CC(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C20H18ClF4NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3
InChIKeyALKRIZHABJGFFB-UHFFFAOYSA-N
XLogP5.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.81
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-ethyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746348
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
(3S,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081640
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082001
(3S,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082236
(3S,5R)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082645
(3R,5S)-3-chloro-5-(2,6-dimethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69082678
5-(2,6-Dimethoxyphenyl)-3,3-difluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69083435
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69084016
(3R,5S)-5-(2,6-dimethoxyphenyl)-3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69084345

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one (CID 69081776) is 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is COc1ccc(Cl)c(OC)c1C1CC(F)C(=O)N1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is ALKRIZHABJGFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4NO4/c1-28-16-8-7-13(21)18(29-2)17(16)15-9-14(22)19(27)26(15)10-11-3-5-12(6-4-11)30-20(23,24)25/h3-8,14-15H,9-10H2,1-2H3.
What are the key properties of 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one?
5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 447.81 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,6-dimethoxyphenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 69081776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).