N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide

C21H21FN2O5 — CID 23832321

IUPACN-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide
SMILESCOC(CN(C(=O)c1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O)OC
InChIInChI=1S/C21H21FN2O5/c1-28-19(29-2)13-23(20(26)14-8-10-15(22)11-9-14)17-12-18(25)24(21(17)27)16-6-4-3-5-7-16/h3-11,17,19H,12-13H2,1-2H3
InChIKeyWJPJFFWMASKJTC-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.22
Rot. Bonds7

About N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide

N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide (PubChem CID 23832321) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide
PubChem CID23832321
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC NameN-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide
SMILESCOC(CN(C(=O)c1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O)OC
InChIInChI=1S/C21H21FN2O5/c1-28-19(29-2)13-23(20(26)14-8-10-15(22)11-9-14)17-12-18(25)24(21(17)27)16-6-4-3-5-7-16/h3-11,17,19H,12-13H2,1-2H3
InChIKeyWJPJFFWMASKJTC-UHFFFAOYSA-N
XLogP2.22
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 23860670
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 23944483
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 23916463
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzamide
CID 23803485
N-(2,2-dimethoxyethyl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 23803703
N-(2,2-dimethoxyethyl)-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-2-fluorobenzamide
CID 23972517
methyl 4-[3-[cyclopropanecarbonyl(2,2-dimethoxyethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23830850
N-(2,2-dimethoxyethyl)-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 23915257
4-chloro-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 5145093
[4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23803473
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 3318387
ethyl 4-[3-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23916464

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide?
The IUPAC name of N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide (CID 23832321) is N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide?
The canonical SMILES for N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide is COC(CN(C(=O)c1ccc(F)cc1)C1CC(=O)N(c2ccccc2)C1=O)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide?
The InChIKey is WJPJFFWMASKJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-28-19(29-2)13-23(20(26)14-8-10-15(22)11-9-14)17-12-18(25)24(21(17)27)16-6-4-3-5-7-16/h3-11,17,19H,12-13H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide?
N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide has a molecular weight of 400.41 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-4-fluorobenzamide is sourced from PubChem (CID 23832321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).