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

C24H27FN4O4 — CID 55848705

IUPACN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCCNc3cccc(F)c3C#N)CC2=O)cc1OC
InChIInChI=1S/C24H27FN4O4/c1-32-21-7-6-16(12-22(21)33-2)8-11-29-15-17(13-23(29)30)24(31)28-10-9-27-20-5-3-4-19(25)18(20)14-26/h3-7,12,17,27H,8-11,13,15H2,1-2H3,(H,28,31)
InChIKeyMNNVXQKOEUPZBM-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.33
Rot. Bonds10

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

N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55848705) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55848705
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(CCN2CC(C(=O)NCCNc3cccc(F)c3C#N)CC2=O)cc1OC
InChIInChI=1S/C24H27FN4O4/c1-32-21-7-6-16(12-22(21)33-2)8-11-29-15-17(13-23(29)30)24(31)28-10-9-27-20-5-3-4-19(25)18(20)14-26/h3-7,12,17,27H,8-11,13,15H2,1-2H3,(H,28,31)
InChIKeyMNNVXQKOEUPZBM-UHFFFAOYSA-N
XLogP2.33
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 24979390
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-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
(3R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 51405841
(3R)-N-[2-(2-cyano-3-fluoroanilino)ethyl]-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 94491367
N-(3-cyanophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51143300
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279695
(3S)-N-[(4-chlorophenyl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 34279688
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 43008531
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 43010219
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42997316
(3R)-N-(4-bromo-2-fluorophenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 41226879

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 55848705) is N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NCCNc3cccc(F)c3C#N)CC2=O)cc1OC.
What is the InChIKey of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MNNVXQKOEUPZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-32-21-7-6-16(12-22(21)33-2)8-11-29-15-17(13-23(29)30)24(31)28-10-9-27-20-5-3-4-19(25)18(20)14-26/h3-7,12,17,27H,8-11,13,15H2,1-2H3,(H,28,31).
What are the key properties of N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyano-3-fluoroanilino)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55848705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).