N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C21H22F2N2O3 — CID 134412556

IUPACN-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(C2CN(C)C(=O)C2C(=O)Nc2cccc(F)c2F)cc1C
InChIInChI=1S/C21H22F2N2O3/c1-4-28-17-9-8-13(10-12(17)2)14-11-25(3)21(27)18(14)20(26)24-16-7-5-6-15(22)19(16)23/h5-10,14,18H,4,11H2,1-3H3,(H,24,26)
InChIKeyIVBYKAVPPCQFQH-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.48
Rot. Bonds5

About N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412556) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412556
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC NameN-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(C2CN(C)C(=O)C2C(=O)Nc2cccc(F)c2F)cc1C
InChIInChI=1S/C21H22F2N2O3/c1-4-28-17-9-8-13(10-12(17)2)14-11-25(3)21(27)18(14)20(26)24-16-7-5-6-15(22)19(16)23/h5-10,14,18H,4,11H2,1-3H3,(H,24,26)
InChIKeyIVBYKAVPPCQFQH-UHFFFAOYSA-N
XLogP3.48
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548
(3R,4R)-4-[3-ethoxy-4-(trifluoromethyl)phenyl]-N-(3-fluoro-2-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412620
(3R,4R)-4-(4-chloro-3-methoxyphenyl)-N-(2,3-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412328
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-methoxy-5-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412693
(3S,4S)-N-(2,3-difluorophenyl)-1-methyl-4-(6-methylpyridazin-4-yl)-2-oxopyrrolidine-3-carboxamide
CID 134412503
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3R,4R)-N-(2,3-difluorophenyl)-4-(3-ethenyl-5-phenoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412658
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782

Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412556) is N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is CCOc1ccc(C2CN(C)C(=O)C2C(=O)Nc2cccc(F)c2F)cc1C.
What is the InChIKey of N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is IVBYKAVPPCQFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-4-28-17-9-8-13(10-12(17)2)14-11-25(3)21(27)18(14)20(26)24-16-7-5-6-15(22)19(16)23/h5-10,14,18H,4,11H2,1-3H3,(H,24,26).
What are the key properties of N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-difluorophenyl)-4-(4-ethoxy-3-methylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).