2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

C20H17F2N3O4 — CID 58350679

IUPAC2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESO=C1Cc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)cc2O1
InChIInChI=1S/C20H17F2N3O4/c21-15-4-3-14(11-16(15)22)24-5-7-25(8-6-24)20(28)19(27)23-13-2-1-12-9-18(26)29-17(12)10-13/h1-4,10-11H,5-9H2,(H,23,27)
InChIKeySGWYVGBVNZWUKA-UHFFFAOYSA-N
MW401.37 g/mol
LogP1.71
Rot. Bonds2

About 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide

2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (PubChem CID 58350679) has the molecular formula C20H17F2N3O4 and a molecular weight of 401.37 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
PubChem CID58350679
Molecular FormulaC20H17F2N3O4
Molecular Weight401.37 g/mol
Exact Mass401.12
IUPAC Name2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
SMILESO=C1Cc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)cc2O1
InChIInChI=1S/C20H17F2N3O4/c21-15-4-3-14(11-16(15)22)24-5-7-25(8-6-24)20(28)19(27)23-13-2-1-12-9-18(26)29-17(12)10-13/h1-4,10-11H,5-9H2,(H,23,27)
InChIKeySGWYVGBVNZWUKA-UHFFFAOYSA-N
XLogP1.71
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 122042
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CID 10460379
2,5-difluoro-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide
CID 4598002
(S)-Benzyl (6-acetamido-1-((4-methyl-2-oxo-2H-chromen-7-yl)amino)-1-oxohexan-2-yl)carbamate
CID 10435243
3-(4-Aminophenyl)-7-(diethylamino)-4-methylchromen-2-one
CID 659315
2-(4-fluorophenyl)-N-(3-(3-morpholinopropoxy)phenyl)acetamide
CID 25014611
2-(3,4-difluorophenyl)-N-(3-(3-morpholinopropoxy)phenyl)acetamide
CID 25014614
N-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-phenylpropanamide
CID 155169563
N-[4-[[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-2-oxochromen-7-yl]acetamide
CID 3556926
2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 16551186
2-(2-methoxyphenyl)-N-(4-methyl-2-oxo-2H-chromen-7-yl)acetamide
CID 6469722
N-Carbobenzoxyglycyl-prolyl-4-methylcoumarinyl amide
CID 125702

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The IUPAC name of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide (CID 58350679) is 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is O=C1Cc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)cc2O1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
The InChIKey is SGWYVGBVNZWUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4/c21-15-4-3-14(11-16(15)22)24-5-7-25(8-6-24)20(28)19(27)23-13-2-1-12-9-18(26)29-17(12)10-13/h1-4,10-11H,5-9H2,(H,23,27).
What are the key properties of 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide?
2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide has a molecular weight of 401.37 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide is sourced from PubChem (CID 58350679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).