(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide

C23H25F2N3O3 — CID 94091799

IUPAC(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
SMILESCc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3cc(F)ccc3F)C(=O)C2=O)cc1
InChIInChI=1S/C23H25F2N3O3/c1-15-3-5-17(6-4-15)14-28-10-9-27(22(30)23(28)31)13-16(2)21(29)26-12-18-11-19(24)7-8-20(18)25/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKeyAHXAKBOBJOBEJL-MRXNPFEDSA-N
MW429.47 g/mol
LogP2.40
Rot. Bonds7

About (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide

(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide (PubChem CID 94091799) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
PubChem CID94091799
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
SMILESCc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3cc(F)ccc3F)C(=O)C2=O)cc1
InChIInChI=1S/C23H25F2N3O3/c1-15-3-5-17(6-4-15)14-28-10-9-27(22(30)23(28)31)13-16(2)21(29)26-12-18-11-19(24)7-8-20(18)25/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,26,29)/t16-/m1/s1
InChIKeyAHXAKBOBJOBEJL-MRXNPFEDSA-N
XLogP2.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.40
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

(2S)-N-[(2-fluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide
CID 94091802
(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
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
CID 80545149
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056451
N-(2,4-difluorophenyl)-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 53094546
(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
3-chloro-N-[(2,4-difluorophenyl)methyl]-2-methylpropanamide
CID 62726867
2-[(2,5-difluorophenyl)methylamino]-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 95126403
N-[(2S)-butan-2-yl]-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 95092870
N-butan-2-yl-4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]benzamide
CID 53135645

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide (CID 94091799) is (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide is Cc1ccc(CN2CCN(C[C@@H](C)C(=O)NCc3cc(F)ccc3F)C(=O)C2=O)cc1.
What is the InChIKey of (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
The InChIKey is AHXAKBOBJOBEJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-15-3-5-17(6-4-15)14-28-10-9-27(22(30)23(28)31)13-16(2)21(29)26-12-18-11-19(24)7-8-20(18)25/h3-8,11,16H,9-10,12-14H2,1-2H3,(H,26,29)/t16-/m1/s1.
What are the key properties of (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide?
(2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide has a molecular weight of 429.47 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2,5-difluorophenyl)methyl]-2-methyl-3-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]propanamide is sourced from PubChem (CID 94091799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).