1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

C21H22FN3O3 — CID 24817898

IUPAC1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H22FN3O3/c1-24(14-19(26)23-18-9-7-17(22)8-10-18)21(28)16-11-20(27)25(13-16)12-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,26)
InChIKeySAMLCHBBRAFFGW-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.27
Rot. Bonds6

About 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide

1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 24817898) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID24817898
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C21H22FN3O3/c1-24(14-19(26)23-18-9-7-17(22)8-10-18)21(28)16-11-20(27)25(13-16)12-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,26)
InChIKeySAMLCHBBRAFFGW-UHFFFAOYSA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide (CID 24817898) is 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is CN(CC(=O)Nc1ccc(F)cc1)C(=O)C1CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SAMLCHBBRAFFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-24(14-19(26)23-18-9-7-17(22)8-10-18)21(28)16-11-20(27)25(13-16)12-15-5-3-2-4-6-15/h2-10,16H,11-14H2,1H3,(H,23,26).
What are the key properties of 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide?
1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 383.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 24817898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).