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

C21H21ClF3N3O2 — CID 54581584

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2cccc(Cl)c2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21ClF3N3O2/c22-15-3-1-2-13(6-15)11-27-4-5-28(12-21(27)30)20(29)9-16(26)7-14-8-18(24)19(25)10-17(14)23/h1-3,6,8,10,16H,4-5,7,9,11-12,26H2/t16-/m1/s1
InChIKeyFZGGGJCVZQOMGS-MRXNPFEDSA-N
MW439.87 g/mol
LogP2.89
Rot. Bonds6

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

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one (PubChem CID 54581584) has the molecular formula C21H21ClF3N3O2 and a molecular weight of 439.87 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one
PubChem CID54581584
Molecular FormulaC21H21ClF3N3O2
Molecular Weight439.87 g/mol
Exact Mass439.13
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one
SMILESN[C@@H](CC(=O)N1CCN(Cc2cccc(Cl)c2)C(=O)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H21ClF3N3O2/c22-15-3-1-2-13(6-15)11-27-4-5-28(12-21(27)30)20(29)9-16(26)7-14-8-18(24)19(25)10-17(14)23/h1-3,6,8,10,16H,4-5,7,9,11-12,26H2/t16-/m1/s1
InChIKeyFZGGGJCVZQOMGS-MRXNPFEDSA-N
XLogP2.89
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.87
LogP ≤ 52.89
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-[(3-chlorophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one (CID 54581584) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one is N[C@@H](CC(=O)N1CCN(Cc2cccc(Cl)c2)C(=O)C1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one?
The InChIKey is FZGGGJCVZQOMGS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21ClF3N3O2/c22-15-3-1-2-13(6-15)11-27-4-5-28(12-21(27)30)20(29)9-16(26)7-14-8-18(24)19(25)10-17(14)23/h1-3,6,8,10,16H,4-5,7,9,11-12,26H2/t16-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(3-chlorophenyl)methyl]piperazin-2-one has a molecular weight of 439.87 g/mol, XLogP of 2.89, 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-[(3-chlorophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 54581584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).