N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide

C21H22FN3O3 — CID 53063688

IUPACN-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)c1C
InChIInChI=1S/C21H22FN3O3/c1-14-4-3-5-18(15(14)2)23-19(26)13-25-11-10-24(20(27)21(25)28)12-16-6-8-17(22)9-7-16/h3-9H,10-13H2,1-2H3,(H,23,26)
InChIKeyBFBWOFOFTRRTPL-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.25
Rot. Bonds5

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

N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide (PubChem CID 53063688) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
PubChem CID53063688
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC NameN-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
SMILESCc1cccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)c1C
InChIInChI=1S/C21H22FN3O3/c1-14-4-3-5-18(15(14)2)23-19(26)13-25-11-10-24(20(27)21(25)28)12-16-6-8-17(22)9-7-16/h3-9H,10-13H2,1-2H3,(H,23,26)
InChIKeyBFBWOFOFTRRTPL-UHFFFAOYSA-N
XLogP2.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 52.25
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

2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 53063709
N-(2-fluorophenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063782
N-(2,3-dimethylphenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53029113
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 9435201
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-pyridin-2-ylacetamide
CID 53063672
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063668
N-(2,3-dimethylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17297980
N-[(4-fluorophenyl)methyl]-2-[4-[(2-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063897
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063836
N-(2,3-dimethylphenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45012649
N-(2,3-dimethylphenyl)-2-(2-oxo-1,3-thiazolidin-3-yl)acetamide
CID 9069845
(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056425

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide?
The IUPAC name of N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide (CID 53063688) is N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide is Cc1cccc(NC(=O)CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide?
The InChIKey is BFBWOFOFTRRTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14-4-3-5-18(15(14)2)23-19(26)13-25-11-10-24(20(27)21(25)28)12-16-6-8-17(22)9-7-16/h3-9H,10-13H2,1-2H3,(H,23,26).
What are the key properties of N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide?
N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide has a molecular weight of 383.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide is sourced from PubChem (CID 53063688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).