N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C21H21FN4O6 — CID 55673289

IUPACN-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCNC(=O)COc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C21H21FN4O6/c1-2-23-19(27)12-32-16-5-3-4-14(9-16)24-21(29)13-8-20(28)25(11-13)15-6-7-17(22)18(10-15)26(30)31/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyOHUOTDVJIYWGQK-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.24
Rot. Bonds8

About N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55673289) has the molecular formula C21H21FN4O6 and a molecular weight of 444.42 g/mol. Its IUPAC name is N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55673289
Molecular FormulaC21H21FN4O6
Molecular Weight444.42 g/mol
Exact Mass444.14
IUPAC NameN-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCNC(=O)COc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)c1
InChIInChI=1S/C21H21FN4O6/c1-2-23-19(27)12-32-16-5-3-4-14(9-16)24-21(29)13-8-20(28)25(11-13)15-6-7-17(22)18(10-15)26(30)31/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,23,27)(H,24,29)
InChIKeyOHUOTDVJIYWGQK-UHFFFAOYSA-N
XLogP2.24
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-(methylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55671788
1-(4-fluoro-3-nitrophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43055957
N-ethyl-1-(4-fluoro-3-nitrophenyl)-N-[2-(3-methoxyanilino)-2-oxoethyl]-5-oxopyrrolidine-3-carboxamide
CID 55571397
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
(3R)-1-(2-ethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9212041
1-(4-methoxyphenyl)-N-[3-[2-(methylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 46432230
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyrrolidine-3-carboxamide
CID 55780290
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46538902
N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 55610242
1-(4-fluoro-3-nitrophenyl)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55571396
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55673289) is N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is CCNC(=O)COc1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)c1.
What is the InChIKey of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OHUOTDVJIYWGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O6/c1-2-23-19(27)12-32-16-5-3-4-14(9-16)24-21(29)13-8-20(28)25(11-13)15-6-7-17(22)18(10-15)26(30)31/h3-7,9-10,13H,2,8,11-12H2,1H3,(H,23,27)(H,24,29).
What are the key properties of N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 444.42 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55673289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).