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

C23H26FN3O3 — CID 94091793

IUPAC(2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
SMILESCc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3cccc(F)c3)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O3/c1-16-6-8-18(9-7-16)15-27-11-10-26(22(29)23(27)30)14-17(2)21(28)25-13-19-4-3-5-20(24)12-19/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyRJDHLHDUOIYNIC-QGZVFWFLSA-N
MW411.48 g/mol
LogP2.26
Rot. Bonds7

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

(2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide (PubChem CID 94091793) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
PubChem CID94091793
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
SMILESCc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3cccc(F)c3)C(=O)C2=O)cc1
InChIInChI=1S/C23H26FN3O3/c1-16-6-8-18(9-7-16)15-27-11-10-26(22(29)23(27)30)14-17(2)21(28)25-13-19-4-3-5-20(24)12-19/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,25,28)/t17-/m1/s1
InChIKeyRJDHLHDUOIYNIC-QGZVFWFLSA-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

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Ksp-IA
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A59U94Jde5
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide (CID 94091793) is (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide is Cc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3cccc(F)c3)C(=O)C2=O)cc1.
What is the InChIKey of (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The InChIKey is RJDHLHDUOIYNIC-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-16-6-8-18(9-7-16)15-27-11-10-26(22(29)23(27)30)14-17(2)21(28)25-13-19-4-3-5-20(24)12-19/h3-9,12,17H,10-11,13-15H2,1-2H3,(H,25,28)/t17-/m1/s1.
What are the key properties of (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
(2R)-N-[(3-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 (2R)-N-[(3-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide is sourced from PubChem (CID 94091793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).