4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

C22H21F6N3O2 — CID 54586434

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21F6N3O2/c23-17-10-19(25)18(24)8-14(17)7-15(29)9-20(32)31-6-5-30(21(33)12-31)11-13-3-1-2-4-16(13)22(26,27)28/h1-4,8,10,15H,5-7,9,11-12,29H2/t15-/m1/s1
InChIKeyQPGJCMYUVMYTIH-OAHLLOKOSA-N
MW473.42 g/mol
LogP3.25
Rot. Bonds6

About 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (PubChem CID 54586434) has the molecular formula C22H21F6N3O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
PubChem CID54586434
Molecular FormulaC22H21F6N3O2
Molecular Weight473.42 g/mol
Exact Mass473.15
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C22H21F6N3O2/c23-17-10-19(25)18(24)8-14(17)7-15(29)9-20(32)31-6-5-30(21(33)12-31)11-13-3-1-2-4-16(13)22(26,27)28/h1-4,8,10,15H,5-7,9,11-12,29H2/t15-/m1/s1
InChIKeyQPGJCMYUVMYTIH-OAHLLOKOSA-N
XLogP3.25
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Epsiprantel
CID 72026
3,6-Dibenzyl-2,5-dioxopiperazine
CID 16829
1G244
CID 56658139
(S)-2-[(R)-3-amino-4-(2-fluorophenyl)butyryl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 5494385
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-benzyl-1,4-diazepan-2-one
CID 23646450
(2R)-2-(2,4-difluorophenyl)-2-[(2R,5R)-5-(2,3-dihydro-1H-inden-2-yl)-2-(2-methylpropyl)-3,6-dioxopiperazin-1-yl]-N-propan-2-ylacetamide
CID 6918854
(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N-benzylpyrrolidine-2-carboxamide
CID 10178009
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-7-methyl-3-[(2-methylphenyl)methyl]-1,4-diazepan-2-one
CID 11236208
(3R,7R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-fluorophenyl)methyl]-7-methyl-1,4-diazepan-2-one
CID 11270889
2-amino-4-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1-(2,3-dihydro-1H-isoindol-2-yl)butane-1,4-dione
CID 11375559
(2R)-2-(2,4-difluorophenyl)-2-[(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-6-isobutyl-2,5-dioxopiperazin-1-yl]-N,N-dimethylethanamide
CID 11465834
(3R,6R)-1-[(1R)-2-(azetidin-1-yl)-1-(2,4-difluorophenyl)-2-oxoethyl]-3-(2,3-dihydro-1H-inden-2-yl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 11569527

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one (CID 54586434) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is N[C@@H](CC(=O)N1CCN(Cc2ccccc2C(F)(F)F)C(=O)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
The InChIKey is QPGJCMYUVMYTIH-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F6N3O2/c23-17-10-19(25)18(24)8-14(17)7-15(29)9-20(32)31-6-5-30(21(33)12-31)11-13-3-1-2-4-16(13)22(26,27)28/h1-4,8,10,15H,5-7,9,11-12,29H2/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one has a molecular weight of 473.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one is sourced from PubChem (CID 54586434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).