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

C23H26FN3O3 — CID 94091802

IUPAC(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
SMILESCc1ccc(CN2CCN(C[C@H](C)C(=O)NCc3ccccc3F)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O3/c1-16-7-9-18(10-8-16)15-27-12-11-26(22(29)23(27)30)14-17(2)21(28)25-13-19-5-3-4-6-20(19)24/h3-10,17H,11-15H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyHNKHSNUNYAVRFM-KRWDZBQOSA-N
MW411.48 g/mol
LogP2.26
Rot. Bonds7

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

(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide (PubChem CID 94091802) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
PubChem CID94091802
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
SMILESCc1ccc(CN2CCN(C[C@H](C)C(=O)NCc3ccccc3F)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O3/c1-16-7-9-18(10-8-16)15-27-12-11-26(22(29)23(27)30)14-17(2)21(28)25-13-19-5-3-4-6-20(19)24/h3-10,17H,11-15H2,1-2H3,(H,25,28)/t17-/m0/s1
InChIKeyHNKHSNUNYAVRFM-KRWDZBQOSA-N
XLogP2.26
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 ≤ 52.26
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

(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 94091799
(2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 94091793
N-(4-fluorophenyl)-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 46397162
(2S)-N-[(2,4-difluorophenyl)methyl]-3-(2,3-dioxo-4-phenylpiperazin-1-yl)-2-methylpropanamide
CID 94091778
N-(2-fluorophenyl)-2-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]acetamide
CID 53063782
N-[(2-fluorophenyl)methyl]-2-[(4-methylphenyl)methylamino]acetamide
CID 108997023
(2R)-N-[(2-fluorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 9142237
2-[(2-fluorophenyl)methylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 108997159
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135615
3-[(2-fluorophenyl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897168
(2R)-N-[(2-fluorophenyl)methyl]-2-morpholin-4-ylpropanamide
CID 32807681
2-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 84873550

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide (CID 94091802) is (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide is Cc1ccc(CN2CCN(C[C@H](C)C(=O)NCc3ccccc3F)C(=O)C2=O)cc1.
What is the InChIKey of (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The InChIKey is HNKHSNUNYAVRFM-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-16-7-9-18(10-8-16)15-27-12-11-26(22(29)23(27)30)14-17(2)21(28)25-13-19-5-3-4-6-20(19)24/h3-10,17H,11-15H2,1-2H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide has a molecular weight of 411.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide is sourced from PubChem (CID 94091802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).