2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide

C20H18ClFN2O4 — CID 161415625

IUPAC2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCC(O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H18ClFN2O4/c21-13-9-12(10-14(22)11-13)5-6-17(25)20(28)7-8-24(19(20)27)16-4-2-1-3-15(16)18(23)26/h1-4,9-11,28H,5-8H2,(H2,23,26)
InChIKeyVWAVYEMCOBYSRR-UHFFFAOYSA-N
MW404.83 g/mol
LogP2.25
Rot. Bonds6

About 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide

2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide (PubChem CID 161415625) has the molecular formula C20H18ClFN2O4 and a molecular weight of 404.83 g/mol. Its IUPAC name is 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide
PubChem CID161415625
Molecular FormulaC20H18ClFN2O4
Molecular Weight404.83 g/mol
Exact Mass404.09
IUPAC Name2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccccc1N1CCC(O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C20H18ClFN2O4/c21-13-9-12(10-14(22)11-13)5-6-17(25)20(28)7-8-24(19(20)27)16-4-2-1-3-15(16)18(23)26/h1-4,9-11,28H,5-8H2,(H2,23,26)
InChIKeyVWAVYEMCOBYSRR-UHFFFAOYSA-N
XLogP2.25
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidin-2-one
CID 158673091
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)pyrrolidin-2-one
CID 152859975
3-[3-(3-chloro-5-fluorophenyl)propanoyl]-N-ethyl-3-hydroxy-2-oxopyrrolidine-1-carboxamide
CID 158543454
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
CID 148585983
4-[5-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-3-methyl-2-pyridinyl]morpholin-3-one
CID 158648037
(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 121347018
(3R)-3-[3-(3,5-difluorophenyl)propanoyl]-3-hydroxy-1-(1H-indazol-5-yl)pyrrolidin-2-one
CID 160811561
[(3S)-3-hydroxy-1-(2-methylphenyl)-2-oxopyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 118570606
1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 141376897
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 118884373

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide?
The IUPAC name of 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide (CID 161415625) is 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide.
What is the SMILES notation for 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide?
The canonical SMILES for 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide is NC(=O)c1ccccc1N1CCC(O)(C(=O)CCc2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide?
The InChIKey is VWAVYEMCOBYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN2O4/c21-13-9-12(10-14(22)11-13)5-6-17(25)20(28)7-8-24(19(20)27)16-4-2-1-3-15(16)18(23)26/h1-4,9-11,28H,5-8H2,(H2,23,26).
What are the key properties of 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide?
2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide has a molecular weight of 404.83 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]benzamide is sourced from PubChem (CID 161415625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).