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

C21H22FN3O3 — CID 53135422

IUPAC4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
SMILESCC(C)N1CCN(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)C(=O)C1=O
InChIInChI=1S/C21H22FN3O3/c1-14(2)25-11-10-24(20(27)21(25)28)13-15-6-8-16(9-7-15)19(26)23-18-5-3-4-17(22)12-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)
InChIKeySOOKCYGUOVRCIU-UHFFFAOYSA-N
MW383.42 g/mol
LogP2.66
Rot. Bonds5

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

4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide (PubChem CID 53135422) has the molecular formula C21H22FN3O3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide.

Molecular Properties

Compound Name4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
PubChem CID53135422
Molecular FormulaC21H22FN3O3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
SMILESCC(C)N1CCN(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)C(=O)C1=O
InChIInChI=1S/C21H22FN3O3/c1-14(2)25-11-10-24(20(27)21(25)28)13-15-6-8-16(9-7-15)19(26)23-18-5-3-4-17(22)12-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26)
InChIKeySOOKCYGUOVRCIU-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-(4-fluoro-3-methylphenyl)benzamide
CID 53135438
N-(3-chloro-2-fluorophenyl)-4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]benzamide
CID 53135445
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
N-(3-chlorophenyl)-4-[(2,3-dioxo-4-phenylpiperazin-1-yl)methyl]benzamide
CID 53135565
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
(2S)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxyphenyl)butanamide
CID 93056358
4-[(2-oxopyrrolidin-1-yl)methyl]-N-(3-propan-2-ylphenyl)benzamide
CID 8732907
4-(acetamidomethyl)-N-(3-fluorophenyl)benzamide
CID 18194975
4-N-(3-fluorophenyl)-1-N-(4-propan-2-ylphenyl)benzene-1,4-dicarboxamide
CID 109049826

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide?
The IUPAC name of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide (CID 53135422) is 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide.
What is the SMILES notation for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide?
The canonical SMILES for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide is CC(C)N1CCN(Cc2ccc(C(=O)Nc3cccc(F)c3)cc2)C(=O)C1=O.
What is the InChIKey of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide?
The InChIKey is SOOKCYGUOVRCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3/c1-14(2)25-11-10-24(20(27)21(25)28)13-15-6-8-16(9-7-15)19(26)23-18-5-3-4-17(22)12-18/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,26).
What are the key properties of 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide?
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide has a molecular weight of 383.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide is sourced from PubChem (CID 53135422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).