N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C19H18FN3O6 — CID 46538978

IUPACN-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1OC
InChIInChI=1S/C19H18FN3O6/c1-28-16-6-3-12(8-17(16)29-2)21-19(25)11-7-18(24)22(10-11)13-4-5-14(20)15(9-13)23(26)27/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,25)
InChIKeyXRBPPEYCWCCRKW-UHFFFAOYSA-N
MW403.37 g/mol
LogP2.74
Rot. Bonds6

About N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 46538978) has the molecular formula C19H18FN3O6 and a molecular weight of 403.37 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID46538978
Molecular FormulaC19H18FN3O6
Molecular Weight403.37 g/mol
Exact Mass403.12
IUPAC NameN-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1OC
InChIInChI=1S/C19H18FN3O6/c1-28-16-6-3-12(8-17(16)29-2)21-19(25)11-7-18(24)22(10-11)13-4-5-14(20)15(9-13)23(26)27/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,25)
InChIKeyXRBPPEYCWCCRKW-UHFFFAOYSA-N
XLogP2.74
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
(3S)-N-(4-chlorophenyl)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056619
1-(4-fluoro-3-nitrophenyl)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55671788
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46538945
methyl 4-[4-[(3,4-dimethoxyphenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189485
N-(4-fluoro-3-nitrophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 146125696
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55780290
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55673289
(3S)-1-(4-methoxyphenyl)-N-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9004968

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 46538978) is N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XRBPPEYCWCCRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O6/c1-28-16-6-3-12(8-17(16)29-2)21-19(25)11-7-18(24)22(10-11)13-4-5-14(20)15(9-13)23(26)27/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 403.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46538978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).