1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide

C21H22ClN3O3 — CID 55852191

IUPAC1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C21H22ClN3O3/c1-13(2)20(27)23-16-4-3-5-17(11-16)24-21(28)14-10-19(26)25(12-14)18-8-6-15(22)7-9-18/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyXBAXQUDXHYYJPI-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.93
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 55852191) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID55852191
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)C(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1
InChIInChI=1S/C21H22ClN3O3/c1-13(2)20(27)23-16-4-3-5-17(11-16)24-21(28)14-10-19(26)25(12-14)18-8-6-15(22)7-9-18/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyXBAXQUDXHYYJPI-UHFFFAOYSA-N
XLogP3.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2984442
(3R)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7220564
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914
(3R)-1-(4-chlorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 785744
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(propan-2-ylcarbamoylamino)phenyl]pyrrolidine-3-carboxamide
CID 51939029
1-(4-chlorophenyl)-N-[3-(dimethylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55832891
(3R)-1-(4-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1103942
N-(3-acetamidophenyl)-1-(4-acetamidophenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120079
1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 50874068
(3S)-1-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carbonyl chloride
CID 94076341
N-(3-chlorophenyl)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2931278

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 55852191) is 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide is CC(C)C(=O)Nc1cccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is XBAXQUDXHYYJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)20(27)23-16-4-3-5-17(11-16)24-21(28)14-10-19(26)25(12-14)18-8-6-15(22)7-9-18/h3-9,11,13-14H,10,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55852191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).