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

C15H18F3N3O2 — CID 54587461

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C15H18F3N3O2/c1-20-2-3-21(8-15(20)23)14(22)6-10(19)4-9-5-12(17)13(18)7-11(9)16/h5,7,10H,2-4,6,8,19H2,1H3/t10-/m1/s1
InChIKeyHVCQUPVDWXSIMZ-SNVBAGLBSA-N
MW329.32 g/mol
LogP0.66
Rot. Bonds4

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one (PubChem CID 54587461) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one
PubChem CID54587461
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one
SMILESCN1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1=O
InChIInChI=1S/C15H18F3N3O2/c1-20-2-3-21(8-15(20)23)14(22)6-10(19)4-9-5-12(17)13(18)7-11(9)16/h5,7,10H,2-4,6,8,19H2,1H3/t10-/m1/s1
InChIKeyHVCQUPVDWXSIMZ-SNVBAGLBSA-N
XLogP0.66
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one (CID 54587461) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CC1=O.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one?
The InChIKey is HVCQUPVDWXSIMZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-20-2-3-21(8-15(20)23)14(22)6-10(19)4-9-5-12(17)13(18)7-11(9)16/h5,7,10H,2-4,6,8,19H2,1H3/t10-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-methylpiperazin-2-one has a molecular weight of 329.32 g/mol, XLogP of 0.66, 4 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-methylpiperazin-2-one is sourced from PubChem (CID 54587461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).