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

C23H26FN3O6 — CID 55537297

IUPACN-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1OCC
InChIInChI=1S/C23H26FN3O6/c1-3-32-20-8-5-15(11-21(20)33-4-2)9-10-25-23(29)16-12-22(28)26(14-16)17-6-7-18(24)19(13-17)27(30)31/h5-8,11,13,16H,3-4,9-10,12,14H2,1-2H3,(H,25,29)
InChIKeyKOVCPTAAEHRUPS-UHFFFAOYSA-N
MW459.47 g/mol
LogP3.24
Rot. Bonds10

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

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55537297) has the molecular formula C23H26FN3O6 and a molecular weight of 459.47 g/mol. Its IUPAC name is N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55537297
Molecular FormulaC23H26FN3O6
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC NameN-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1OCC
InChIInChI=1S/C23H26FN3O6/c1-3-32-20-8-5-15(11-21(20)33-4-2)9-10-25-23(29)16-12-22(28)26(14-16)17-6-7-18(24)19(13-17)27(30)31/h5-8,11,13,16H,3-4,9-10,12,14H2,1-2H3,(H,25,29)
InChIKeyKOVCPTAAEHRUPS-UHFFFAOYSA-N
XLogP3.24
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.24
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-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 46538945
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166194357
N-(3,4-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46538978
1-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6485185
ethyl 4-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 46538983
N-cyclooctyl-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46572698
N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55673289
(3R)-1-(2-ethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9212041
(3S)-N-[2-(3,4-diethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405846
N-[2-(3,4-diethoxyphenyl)ethyl]-1-[2-(4-methylphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 20968405
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55537297) is N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1OCC.
What is the InChIKey of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KOVCPTAAEHRUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6/c1-3-32-20-8-5-15(11-21(20)33-4-2)9-10-25-23(29)16-12-22(28)26(14-16)17-6-7-18(24)19(13-17)27(30)31/h5-8,11,13,16H,3-4,9-10,12,14H2,1-2H3,(H,25,29).
What are the key properties of N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 459.47 g/mol, XLogP of 3.24, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55537297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).