N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

C22H23F2N3O3 — CID 55782900

IUPACN-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)c1
InChIInChI=1S/C22H23F2N3O3/c1-2-4-20(28)26-17-6-3-5-14(9-17)12-25-22(30)15-10-21(29)27(13-15)19-8-7-16(23)11-18(19)24/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,25,30)(H,26,28)
InChIKeyYGLGEOJOLCHQHG-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.37
Rot. Bonds7

About N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55782900) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55782900
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)c1
InChIInChI=1S/C22H23F2N3O3/c1-2-4-20(28)26-17-6-3-5-14(9-17)12-25-22(30)15-10-21(29)27(13-15)19-8-7-16(23)11-18(19)24/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,25,30)(H,26,28)
InChIKeyYGLGEOJOLCHQHG-UHFFFAOYSA-N
XLogP3.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylphenyl)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46686190
N-(3-chlorophenyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55616772
N-(2-aminoethyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 119383551
1-(2-methoxyphenyl)-5-oxo-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 55954540
N-[[3-(butanoylamino)phenyl]methyl]-1-[2-(4-fluorophenyl)acetyl]piperidine-3-carboxamide
CID 55782704
N-(2-amino-2-ethylbutyl)-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119641520
1-(4-chloro-2-methylphenyl)-N-[(4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187685
N-[[3-(butan-2-ylcarbamoyl)phenyl]methyl]-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55749401
1-(5-chloro-2-methoxyphenyl)-5-oxo-N-[[3-[(2-pyrazol-1-ylacetyl)amino]phenyl]methyl]pyrrolidine-3-carboxamide
CID 55954925
2-[2-[[1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241557
1-(2,4-difluorophenyl)-5-oxo-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55783688
1-(2,4-difluorophenyl)-N-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55618657

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 55782900) is N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is CCCC(=O)Nc1cccc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3F)C2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is YGLGEOJOLCHQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-2-4-20(28)26-17-6-3-5-14(9-17)12-25-22(30)15-10-21(29)27(13-15)19-8-7-16(23)11-18(19)24/h3,5-9,11,15H,2,4,10,12-13H2,1H3,(H,25,30)(H,26,28).
What are the key properties of N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 415.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]methyl]-1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55782900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).