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

C21H22F3N3O2 — CID 54580577

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O2/c22-17-11-19(24)18(23)9-15(17)8-16(25)10-20(28)27-7-6-26(21(29)13-27)12-14-4-2-1-3-5-14/h1-5,9,11,16H,6-8,10,12-13,25H2/t16-/m1/s1
InChIKeyNZYAICYOZPCDLX-MRXNPFEDSA-N
MW405.42 g/mol
LogP2.23
Rot. Bonds6

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one (PubChem CID 54580577) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one
PubChem CID54580577
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22F3N3O2/c22-17-11-19(24)18(23)9-15(17)8-16(25)10-20(28)27-7-6-26(21(29)13-27)12-14-4-2-1-3-5-14/h1-5,9,11,16H,6-8,10,12-13,25H2/t16-/m1/s1
InChIKeyNZYAICYOZPCDLX-MRXNPFEDSA-N
XLogP2.23
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.23
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-benzylpiperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one (CID 54580577) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one is N[C@@H](CC(=O)N1CCN(Cc2ccccc2)C(=O)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one?
The InChIKey is NZYAICYOZPCDLX-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c22-17-11-19(24)18(23)9-15(17)8-16(25)10-20(28)27-7-6-26(21(29)13-27)12-14-4-2-1-3-5-14/h1-5,9,11,16H,6-8,10,12-13,25H2/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-benzylpiperazin-2-one has a molecular weight of 405.42 g/mol, XLogP of 2.23, 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-benzylpiperazin-2-one is sourced from PubChem (CID 54580577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).