N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

C21H21ClFN3O3 — CID 20955920

IUPACN-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O3/c22-16-5-9-18(10-6-16)24-19(27)2-1-11-25-12-13-26(21(29)20(25)28)14-15-3-7-17(23)8-4-15/h3-10H,1-2,11-14H2,(H,24,27)
InChIKeyNCBBVWDRTAHMDU-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.07
Rot. Bonds7

About N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 20955920) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID20955920
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC NameN-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H21ClFN3O3/c22-16-5-9-18(10-6-16)24-19(27)2-1-11-25-12-13-26(21(29)20(25)28)14-15-3-7-17(23)8-4-15/h3-10H,1-2,11-14H2,(H,24,27)
InChIKeyNCBBVWDRTAHMDU-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-chlorophenyl)-2-(4-fluorophenyl)acetamide
CID 7027780
[4-(4-fluoroanilino)-4-oxobutyl] 2-(4-chlorophenyl)acetate
CID 118256647
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063836
N-(4-fluorophenyl)-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 46397162
4-(4-chlorophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 42029067
11-(2,5-dioxopyrrolidin-1-yl)-N-(4-fluorophenyl)undecanamide
CID 17035124
N-(4-chlorophenyl)-2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetamide
CID 7190167
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063668
N'-(4-fluorophenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]butanediamide
CID 108760674
N-(4-chlorophenyl)-4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutanamide
CID 51048648
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylacetamide
CID 53063672

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 20955920) is N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is O=C(CCCN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is NCBBVWDRTAHMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c22-16-5-9-18(10-6-16)24-19(27)2-1-11-25-12-13-26(21(29)20(25)28)14-15-3-7-17(23)8-4-15/h3-10H,1-2,11-14H2,(H,24,27).
What are the key properties of N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 417.87 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 20955920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).