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

C22H25FN2O4 — CID 42997316

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)Nc3ccc(C)c(F)c3)CC2=O)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-14-4-6-17(12-18(14)23)24-22(27)16-11-21(26)25(13-16)9-8-15-5-7-19(28-2)20(10-15)29-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,24,27)
InChIKeyZUPCCUUQWULPSM-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.18
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 42997316) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID42997316
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)Nc3ccc(C)c(F)c3)CC2=O)cc1OC
InChIInChI=1S/C22H25FN2O4/c1-14-4-6-17(12-18(14)23)24-22(27)16-11-21(26)25(13-16)9-8-15-5-7-19(28-2)20(10-15)29-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,24,27)
InChIKeyZUPCCUUQWULPSM-UHFFFAOYSA-N
XLogP3.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-(4-bromo-3-methylphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 2403428
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010153
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
N-(3,4-dimethoxyphenyl)-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 46797618
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762043
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300
(3R)-N-(4-bromo-2-fluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41226879
N-(3-chloro-4-methoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 113184349
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51154053
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655350

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 42997316) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)Nc3ccc(C)c(F)c3)CC2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZUPCCUUQWULPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-14-4-6-17(12-18(14)23)24-22(27)16-11-21(26)25(13-16)9-8-15-5-7-19(28-2)20(10-15)29-3/h4-7,10,12,16H,8-9,11,13H2,1-3H3,(H,24,27).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 400.45 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 42997316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).