(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide

C22H21F4N3O3 — CID 95067131

IUPAC(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H21F4N3O3/c1-2-18(19(30)27-17-5-3-4-15(12-17)22(24,25)26)29-11-10-28(20(31)21(29)32)13-14-6-8-16(23)9-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyHPKRZIUXIALZJG-GOSISDBHSA-N
MW451.42 g/mol
LogP3.43
Rot. Bonds6

About (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide

(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 95067131) has the molecular formula C22H21F4N3O3 and a molecular weight of 451.42 g/mol. Its IUPAC name is (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
PubChem CID95067131
Molecular FormulaC22H21F4N3O3
Molecular Weight451.42 g/mol
Exact Mass451.15
IUPAC Name(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
SMILESCC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H21F4N3O3/c1-2-18(19(30)27-17-5-3-4-15(12-17)22(24,25)26)29-11-10-28(20(31)21(29)32)13-14-6-8-16(23)9-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1
InChIKeyHPKRZIUXIALZJG-GOSISDBHSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.42
LogP ≤ 53.43
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-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056448
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063668
(2R)-N-(4-ethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 93056412
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-methoxypropyl)butanamide
CID 53005720
2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-(3-piperidin-1-ylpropyl)butanamide
CID 53005723
2-[4-[(3-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 53063920
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-(3-fluorophenyl)benzamide
CID 53135422
(2S)-2-(4-fluorophenoxy)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 28578484
1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 40923512
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(4-fluorophenyl)acetate
CID 8613311
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 20905699
2-(4,8-dimethyl-2-oxoquinolin-1-yl)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 46301245

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The IUPAC name of (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 95067131) is (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is CC[C@H](C(=O)Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
The InChIKey is HPKRZIUXIALZJG-GOSISDBHSA-N. The full InChI is InChI=1S/C22H21F4N3O3/c1-2-18(19(30)27-17-5-3-4-15(12-17)22(24,25)26)29-11-10-28(20(31)21(29)32)13-14-6-8-16(23)9-7-14/h3-9,12,18H,2,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1.
What are the key properties of (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?
(2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 451.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 95067131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).