1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one

C21H21ClF3NO3 — CID 69082779

IUPAC1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H21ClF3NO3/c1-3-28-18-6-4-5-15(23)19(18)16-9-12(2)20(27)26(16)11-13-7-8-17(14(22)10-13)29-21(24)25/h4-8,10,12,16,21H,3,9,11H2,1-2H3
InChIKeyVYCRLUGMYIJYFL-UHFFFAOYSA-N
MW427.85 g/mol
LogP5.59
Rot. Bonds7

About 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one

1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one (PubChem CID 69082779) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one
PubChem CID69082779
Molecular FormulaC21H21ClF3NO3
Molecular Weight427.85 g/mol
Exact Mass427.12
IUPAC Name1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one
SMILESCCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C21H21ClF3NO3/c1-3-28-18-6-4-5-15(23)19(18)16-9-12(2)20(27)26(16)11-13-7-8-17(14(22)10-13)29-21(24)25/h4-8,10,12,16,21H,3,9,11H2,1-2H3
InChIKeyVYCRLUGMYIJYFL-UHFFFAOYSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.85
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(3S)-3-[[3-chloro-4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl-(cyclopropylmethyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid;hydrochloride
CID 134134906
(3R,3aS,7R,7aS)-2-benzyl-3-(3-chloro-4-methoxyphenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746381
1-[2-[2-Chloro-4-[[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]methyl]phenoxy]ethyl]pyrrolidine-2,5-dione
CID 134150746
US8722896, (-)-(3R)-1-(2,3-Dimethylbenzyl)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080399
US8722896, (-)-(3R)-1-Benzyl-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080466
US8722896, (-)-(3R)-1-(2,5-Dimethylbenzyl)-N-(9-chloro-2,3,4,5-tetrahydro-1-benzoxepin-7-ylmethyl)-N-isobutylpyrrolidine-3-carboxamide
CID 58080580
1-[[3-Chloro-4-(trifluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-hydroxypyrrolidin-2-one
CID 69080085
(3S,5S)-3-fluoro-5-(2-fluoro-6-methoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080086
(3S,5S)-5-(2-ethoxy-3-fluorophenyl)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080847
(3S,5S)-3-chloro-5-(2-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69080867
(3S,5S)-3-chloro-5-(2-chloro-6-ethoxyphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-2-one
CID 69081032

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one (CID 69082779) is 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one is CCOc1cccc(F)c1C1CC(C)C(=O)N1Cc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
The InChIKey is VYCRLUGMYIJYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c1-3-28-18-6-4-5-15(23)19(18)16-9-12(2)20(27)26(16)11-13-7-8-17(14(22)10-13)29-21(24)25/h4-8,10,12,16,21H,3,9,11H2,1-2H3.
What are the key properties of 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one?
1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one has a molecular weight of 427.85 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(difluoromethoxy)phenyl]methyl]-5-(2-ethoxy-6-fluorophenyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 69082779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).