N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide

C21H21ClFN3O3 — CID 53135445

IUPACN-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
SMILESCC(C)N1CCN(Cc2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C(=O)C1=O
InChIInChI=1S/C21H21ClFN3O3/c1-13(2)26-11-10-25(20(28)21(26)29)12-14-6-8-15(9-7-14)19(27)24-17-5-3-4-16(22)18(17)23/h3-9,13H,10-12H2,1-2H3,(H,24,27)
InChIKeyFFYGYKGEMHZSPP-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.31
Rot. Bonds5

About N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide

N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide (PubChem CID 53135445) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
PubChem CID53135445
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
SMILESCC(C)N1CCN(Cc2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C(=O)C1=O
InChIInChI=1S/C21H21ClFN3O3/c1-13(2)26-11-10-25(20(28)21(26)29)12-14-6-8-15(9-7-14)19(27)24-17-5-3-4-16(22)18(17)23/h3-9,13H,10-12H2,1-2H3,(H,24,27)
InChIKeyFFYGYKGEMHZSPP-UHFFFAOYSA-N
XLogP3.31
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 53135438
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
4-(aminomethyl)-N-(3-chloro-2-fluorophenyl)benzamide
CID 28969294
4-[(3-chloro-2-fluorophenyl)carbamoyl]benzoic acid
CID 43452947
(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056425
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-ethylphenyl)benzamide
CID 53135720
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135615
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
N-(3-chloro-2-fluorophenyl)-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9146369
4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135578

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide (CID 53135445) is N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide is CC(C)N1CCN(Cc2ccc(C(=O)Nc3cccc(Cl)c3F)cc2)C(=O)C1=O.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
The InChIKey is FFYGYKGEMHZSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-13(2)26-11-10-25(20(28)21(26)29)12-14-6-8-15(9-7-14)19(27)24-17-5-3-4-16(22)18(17)23/h3-9,13H,10-12H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide?
N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide has a molecular weight of 417.87 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 53135445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).