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

C21H21F3N4O4 — CID 54582575

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N4O4/c22-16-10-18(24)17(23)8-14(16)7-15(25)9-20(29)27-6-5-26(21(30)12-27)11-13-3-1-2-4-19(13)28(31)32/h1-4,8,10,15H,5-7,9,11-12,25H2/t15-/m1/s1
InChIKeyUUWOGLMRCAJHFI-OAHLLOKOSA-N
MW450.42 g/mol
LogP2.14
Rot. Bonds7

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one (PubChem CID 54582575) has the molecular formula C21H21F3N4O4 and a molecular weight of 450.42 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one
PubChem CID54582575
Molecular FormulaC21H21F3N4O4
Molecular Weight450.42 g/mol
Exact Mass450.15
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21F3N4O4/c22-16-10-18(24)17(23)8-14(16)7-15(25)9-20(29)27-6-5-26(21(30)12-27)11-13-3-1-2-4-19(13)28(31)32/h1-4,8,10,15H,5-7,9,11-12,25H2/t15-/m1/s1
InChIKeyUUWOGLMRCAJHFI-OAHLLOKOSA-N
XLogP2.14
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-1-(4-benzylpiperazin-1-yl)-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 25154806
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87723004
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;methane;3-nitro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 158126423
(3R)-3-amino-1-[(3S)-4-(benzenesulfonyl)-3-methylpiperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 24859725
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-ethyl-8-fluoro-3,5-dihydro-1,4-benzodiazepin-2-one
CID 74936189
2-[4-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2-oxo-3,5-dihydro-1,4-benzodiazepin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 74935673
1-(2-fluorophenyl)-3-(2-nitrophenyl)propan-2-amine
CID 65017800
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 141256212
(3R)-3-amino-1-(2-hydroxy-1-methyl-3,5-dihydro-1,4-benzodiazepin-1-ium-4-yl)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 143837021
(3R)-3-amino-1-[3-(4-fluorophenyl)-6,7-dihydro-4H-triazolo[1,5-a]pyrazin-5-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrochloride
CID 53328595

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one (CID 54582575) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one is N[C@@H](CC(=O)N1CCN(Cc2ccccc2[N+](=O)[O-])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-nitrophenyl)methyl]piperazin-2-one?
The InChIKey is UUWOGLMRCAJHFI-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21F3N4O4/c22-16-10-18(24)17(23)8-14(16)7-15(25)9-20(29)27-6-5-26(21(30)12-27)11-13-3-1-2-4-19(13)28(31)32/h1-4,8,10,15H,5-7,9,11-12,25H2/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one has a molecular weight of 450.42 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(2-nitrophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 54582575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).