N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

C22H23FN4O6 — CID 55571397

IUPACN-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H23FN4O6/c1-3-25(13-20(28)24-15-5-4-6-17(10-15)33-2)22(30)14-9-21(29)26(12-14)16-7-8-18(23)19(11-16)27(31)32/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,24,28)
InChIKeyPUIARFINISEYOG-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.58
Rot. Bonds8

About N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide

N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55571397) has the molecular formula C22H23FN4O6 and a molecular weight of 458.45 g/mol. Its IUPAC name is N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55571397
Molecular FormulaC22H23FN4O6
Molecular Weight458.45 g/mol
Exact Mass458.16
IUPAC NameN-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C22H23FN4O6/c1-3-25(13-20(28)24-15-5-4-6-17(10-15)33-2)22(30)14-9-21(29)26(12-14)16-7-8-18(23)19(11-16)27(31)32/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,24,28)
InChIKeyPUIARFINISEYOG-UHFFFAOYSA-N
XLogP2.58
TPSA122.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.58
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
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55673289
1-(4-fluoro-3-nitrophenyl)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55671788
1-cyclopentyl-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 55359330
(3R)-N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51869964
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]oxane-4-carboxamide
CID 30839706
1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46538945
1-(3-acetamidophenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 113189037
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
N-cyclohexyl-1-(4-fluoro-3-nitrophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 55537021

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide (CID 55571397) is N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is CCN(CC(=O)Nc1cccc(OC)c1)C(=O)C1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PUIARFINISEYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O6/c1-3-25(13-20(28)24-15-5-4-6-17(10-15)33-2)22(30)14-9-21(29)26(12-14)16-7-8-18(23)19(11-16)27(31)32/h4-8,10-11,14H,3,9,12-13H2,1-2H3,(H,24,28).
What are the key properties of N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide?
N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 458.45 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55571397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).