N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

C21H23FN2O4 — CID 50797727

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)ccc1OC
InChIInChI=1S/C21H23FN2O4/c1-3-28-19-12-14(4-9-18(19)27-2)13-23-20(25)17-10-11-24(21(17)26)16-7-5-15(22)6-8-16/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyJDVJVLWJCVQPTQ-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.90
Rot. Bonds7

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide

N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (PubChem CID 50797727) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
PubChem CID50797727
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
SMILESCCOc1cc(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)ccc1OC
InChIInChI=1S/C21H23FN2O4/c1-3-28-19-12-14(4-9-18(19)27-2)13-23-20(25)17-10-11-24(21(17)26)16-7-5-15(22)6-8-16/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,23,25)
InChIKeyJDVJVLWJCVQPTQ-UHFFFAOYSA-N
XLogP2.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 50797734
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 50797741
(3S)-1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94079963
(3R)-N-[(4-butoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 94080020
2-methoxy-5-[[[(3S)-1-(4-methylphenyl)-2-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 125153572
1-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048576
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-ethylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 94079870
1-(3,5-dimethylphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46159234
1-(4-fluorophenyl)-2-oxo-N-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 50797645
N-[(3-ethoxy-4-methoxyphenyl)methyl]cyclopentanecarboxamide
CID 99133680
(3S)-1-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 94490782
N-[(3,4-diethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 139023926

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide (CID 50797727) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is CCOc1cc(CNC(=O)C2CCN(c3ccc(F)cc3)C2=O)ccc1OC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is JDVJVLWJCVQPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4/c1-3-28-19-12-14(4-9-18(19)27-2)13-23-20(25)17-10-11-24(21(17)26)16-7-5-15(22)6-8-16/h4-9,12,17H,3,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-fluorophenyl)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 50797727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).