1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

C21H20ClN3O3 — CID 2955407

IUPAC1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-5-3-4-6-18(17)24-20(27)14-12-19(26)25(13-14)16-9-7-15(22)8-10-16/h2-10,14H,1,11-13H2,(H,23,28)(H,24,27)
InChIKeyILJKMXGNTFSGPQ-UHFFFAOYSA-N
MW397.86 g/mol
LogP3.25
Rot. Bonds6

About 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide

1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 2955407) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID2955407
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESC=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-5-3-4-6-18(17)24-20(27)14-12-19(26)25(13-14)16-9-7-15(22)8-10-16/h2-10,14H,1,11-13H2,(H,23,28)(H,24,27)
InChIKeyILJKMXGNTFSGPQ-UHFFFAOYSA-N
XLogP3.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide (CID 2955407) is 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is C=CCNC(=O)c1ccccc1NC(=O)C1CC(=O)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is ILJKMXGNTFSGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-11-23-21(28)17-5-3-4-6-18(17)24-20(27)14-12-19(26)25(13-14)16-9-7-15(22)8-10-16/h2-10,14H,1,11-13H2,(H,23,28)(H,24,27).
What are the key properties of 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide?
1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 397.86 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-oxo-N-[2-(prop-2-enylcarbamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 2955407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).