N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide

C23H26FN3O3 — CID 95092870

IUPACN-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O3/c1-3-16(2)25-21(28)19-8-4-17(5-9-19)14-26-12-13-27(23(30)22(26)29)15-18-6-10-20(24)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyXYCZKAIPODRRMY-INIZCTEOSA-N
MW411.48 g/mol
LogP2.72
Rot. Bonds7

About N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide

N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide (PubChem CID 95092870) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
PubChem CID95092870
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC NameN-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
SMILESCC[C@H](C)NC(=O)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O3/c1-3-16(2)25-21(28)19-8-4-17(5-9-19)14-26-12-13-27(23(30)22(26)29)15-18-6-10-20(24)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)/t16-/m0/s1
InChIKeyXYCZKAIPODRRMY-INIZCTEOSA-N
XLogP2.72
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.72
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

N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645
N-butan-2-yl-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135358
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53135695
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 93060584
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
N-[(4-fluorophenyl)methyl]-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135372
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94012016
N-butan-2-yl-4-(morpholin-4-ylmethyl)benzamide
CID 2863525
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056451
N-butan-2-yl-4-(sulfanylmethyl)benzamide
CID 156809671
4-(aminomethyl)-N-[(2R)-butan-2-yl]benzamide
CID 30046782
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide (CID 95092870) is N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide is CC[C@H](C)NC(=O)c1ccc(CN2CCN(Cc3ccc(F)cc3)C(=O)C2=O)cc1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide?
The InChIKey is XYCZKAIPODRRMY-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-3-16(2)25-21(28)19-8-4-17(5-9-19)14-26-12-13-27(23(30)22(26)29)15-18-6-10-20(24)11-7-18/h4-11,16H,3,12-15H2,1-2H3,(H,25,28)/t16-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide?
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide is sourced from PubChem (CID 95092870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).