2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate

C32H42F3N5O5 — CID 175924721

IUPAC2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate
SMILESCCN1C[C@H](c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C[C@H]1C.CCN1C[C@H](c2ccccc2)N(C(=O)C(N)=O)C[C@H]1C
InChIInChI=1S/C17H21F3N2O3.C15H21N3O2/c1-3-21-10-14(13-7-5-4-6-8-13)22(9-12(21)2)15(23)16(24)25-11-17(18,19)20;1-3-17-10-13(12-7-5-4-6-8-12)18(9-11(17)2)15(20)14(16)19/h4-8,12,14H,3,9-11H2,1-2H3;4-8,11,13H,3,9-10H2,1-2H3,(H2,16,19)/t12-,14-;11-,13-/m11/s1
InChIKeyLNSKCGVGHIGPAV-HLUHHZJVSA-N
MW633.71 g/mol
LogP3.15
Rot. Bonds5

About 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate

2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate (PubChem CID 175924721) has the molecular formula C32H42F3N5O5 and a molecular weight of 633.71 g/mol. Its IUPAC name is 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate.

Molecular Properties

Compound Name2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate
PubChem CID175924721
Molecular FormulaC32H42F3N5O5
Molecular Weight633.71 g/mol
Exact Mass633.31
IUPAC Name2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate
SMILESCCN1C[C@H](c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C[C@H]1C.CCN1C[C@H](c2ccccc2)N(C(=O)C(N)=O)C[C@H]1C
InChIInChI=1S/C17H21F3N2O3.C15H21N3O2/c1-3-21-10-14(13-7-5-4-6-8-13)22(9-12(21)2)15(23)16(24)25-11-17(18,19)20;1-3-17-10-13(12-7-5-4-6-8-12)18(9-11(17)2)15(20)14(16)19/h4-8,12,14H,3,9-11H2,1-2H3;4-8,11,13H,3,9-10H2,1-2H3,(H2,16,19)/t12-,14-;11-,13-/m11/s1
InChIKeyLNSKCGVGHIGPAV-HLUHHZJVSA-N
XLogP3.15
TPSA116.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.71
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate?
The IUPAC name of 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate (CID 175924721) is 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate.
What is the SMILES notation for 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate?
The canonical SMILES for 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate is CCN1C[C@H](c2ccccc2)N(C(=O)C(=O)OCC(F)(F)F)C[C@H]1C.CCN1C[C@H](c2ccccc2)N(C(=O)C(N)=O)C[C@H]1C.
What is the InChIKey of 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate?
The InChIKey is LNSKCGVGHIGPAV-HLUHHZJVSA-N. The full InChI is InChI=1S/C17H21F3N2O3.C15H21N3O2/c1-3-21-10-14(13-7-5-4-6-8-13)22(9-12(21)2)15(23)16(24)25-11-17(18,19)20;1-3-17-10-13(12-7-5-4-6-8-12)18(9-11(17)2)15(20)14(16)19/h4-8,12,14H,3,9-11H2,1-2H3;4-8,11,13H,3,9-10H2,1-2H3,(H2,16,19)/t12-,14-;11-,13-/m11/s1.
What are the key properties of 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate?
2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate has a molecular weight of 633.71 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetamide;2,2,2-trifluoroethyl 2-[(2S,5R)-4-ethyl-5-methyl-2-phenylpiperazin-1-yl]-2-oxoacetate is sourced from PubChem (CID 175924721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).