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

C20H27F3N4O3 — CID 54580576

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(CCN2CCOCC2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H27F3N4O3/c21-16-12-18(23)17(22)10-14(16)9-15(24)11-19(28)27-4-3-26(20(29)13-27)2-1-25-5-7-30-8-6-25/h10,12,15H,1-9,11,13,24H2/t15-/m1/s1
InChIKeyZQKSWJKBDAUHHU-OAHLLOKOSA-N
MW428.46 g/mol
LogP0.37
Rot. Bonds7

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one (PubChem CID 54580576) has the molecular formula C20H27F3N4O3 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one
PubChem CID54580576
Molecular FormulaC20H27F3N4O3
Molecular Weight428.46 g/mol
Exact Mass428.20
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(CCN2CCOCC2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H27F3N4O3/c21-16-12-18(23)17(22)10-14(16)9-15(24)11-19(28)27-4-3-26(20(29)13-27)2-1-25-5-7-30-8-6-25/h10,12,15H,1-9,11,13,24H2/t15-/m1/s1
InChIKeyZQKSWJKBDAUHHU-OAHLLOKOSA-N
XLogP0.37
TPSA79.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one (CID 54580576) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one is N[C@@H](CC(=O)N1CCN(CCN2CCOCC2)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-morpholin-4-ylethyl)piperazin-2-one?
The InChIKey is ZQKSWJKBDAUHHU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H27F3N4O3/c21-16-12-18(23)17(22)10-14(16)9-15(24)11-19(28)27-4-3-26(20(29)13-27)2-1-25-5-7-30-8-6-25/h10,12,15H,1-9,11,13,24H2/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-(2-morpholin-4-ylethyl)piperazin-2-one has a molecular weight of 428.46 g/mol, XLogP of 0.37, 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-morpholin-4-ylethyl)piperazin-2-one is sourced from PubChem (CID 54580576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).