N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

C21H22F2N2O3 — CID 134412548

IUPACN-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(C)cc(C2CN(C)C(=O)C2C(=O)Nc2cccc(F)c2F)cc1C
InChIInChI=1S/C21H22F2N2O3/c1-11-8-13(9-12(2)19(11)28-4)14-10-25(3)21(27)17(14)20(26)24-16-7-5-6-15(22)18(16)23/h5-9,14,17H,10H2,1-4H3,(H,24,26)
InChIKeyPLOABAPSKKEWBD-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.40
Rot. Bonds4

About N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide

N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134412548) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134412548
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC NameN-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCOc1c(C)cc(C2CN(C)C(=O)C2C(=O)Nc2cccc(F)c2F)cc1C
InChIInChI=1S/C21H22F2N2O3/c1-11-8-13(9-12(2)19(11)28-4)14-10-25(3)21(27)17(14)20(26)24-16-7-5-6-15(22)18(16)23/h5-9,14,17H,10H2,1-4H3,(H,24,26)
InChIKeyPLOABAPSKKEWBD-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.40
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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Frequently Asked Questions

What is the IUPAC name of N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134412548) is N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is COc1c(C)cc(C2CN(C)C(=O)C2C(=O)Nc2cccc(F)c2F)cc1C.
What is the InChIKey of N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is PLOABAPSKKEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-11-8-13(9-12(2)19(11)28-4)14-10-25(3)21(27)17(14)20(26)24-16-7-5-6-15(22)18(16)23/h5-9,14,17H,10H2,1-4H3,(H,24,26).
What are the key properties of N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide?
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 388.41 g/mol, XLogP of 3.40, 4 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-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134412548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).