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

C20H20FN3O5 — CID 46538945

IUPAC1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H20FN3O5/c1-29-16-5-2-13(3-6-16)8-9-22-20(26)14-10-19(25)23(12-14)15-4-7-17(21)18(11-15)24(27)28/h2-7,11,14H,8-10,12H2,1H3,(H,22,26)
InChIKeyXKUMPMOGVPOAOQ-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.45
Rot. Bonds7

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

1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 46538945) has the molecular formula C20H20FN3O5 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID46538945
Molecular FormulaC20H20FN3O5
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1
InChIInChI=1S/C20H20FN3O5/c1-29-16-5-2-13(3-6-16)8-9-22-20(26)14-10-19(25)23(12-14)15-4-7-17(21)18(11-15)24(27)28/h2-7,11,14H,8-10,12H2,1H3,(H,22,26)
InChIKeyXKUMPMOGVPOAOQ-UHFFFAOYSA-N
XLogP2.45
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(3,4-diethoxyphenyl)ethyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55537297
N-[(4-chlorophenyl)methyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55536945
1-(3,5-dimethylphenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113186176
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
(3S)-1-(3-chloro-4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29094847
methyl 4-[2-[[(3R)-1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl]benzoate
CID 36773852
N-[2-(2-fluorophenyl)ethyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46558078
1-(3-methoxyphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 42652015
N-(2-aminoethyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42652621
(3R)-N-(2-fluoro-5-nitrophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40741507
1-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6485185

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 46538945) is 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCNC(=O)C2CC(=O)N(c3ccc(F)c([N+](=O)[O-])c3)C2)cc1.
What is the InChIKey of 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XKUMPMOGVPOAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5/c1-29-16-5-2-13(3-6-16)8-9-22-20(26)14-10-19(25)23(12-14)15-4-7-17(21)18(11-15)24(27)28/h2-7,11,14H,8-10,12H2,1H3,(H,22,26).
What are the key properties of 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-nitrophenyl)-N-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 46538945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).