1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C24H21F9N2O4 — CID 175924747

IUPAC1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)[C@@H](c2ccccc2)CN1Cc1ccccc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F3N2O.C4F6O3/c1-15-12-25(19(26)20(21,22)23)18(17-10-6-3-7-11-17)14-24(15)13-16-8-4-2-5-9-16;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-11,15,18H,12-14H2,1H3;/t15-,18-;/m1./s1
InChIKeyGBDRSGHYOBNNHW-KQKCUOLZSA-N
MW572.42 g/mol
LogP5.20
Rot. Bonds3

About 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 175924747) has the molecular formula C24H21F9N2O4 and a molecular weight of 572.42 g/mol. Its IUPAC name is 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID175924747
Molecular FormulaC24H21F9N2O4
Molecular Weight572.42 g/mol
Exact Mass572.14
IUPAC Name1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESC[C@@H]1CN(C(=O)C(F)(F)F)[C@@H](c2ccccc2)CN1Cc1ccccc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21F3N2O.C4F6O3/c1-15-12-25(19(26)20(21,22)23)18(17-10-6-3-7-11-17)14-24(15)13-16-8-4-2-5-9-16;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-11,15,18H,12-14H2,1H3;/t15-,18-;/m1./s1
InChIKeyGBDRSGHYOBNNHW-KQKCUOLZSA-N
XLogP5.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate with MolForge

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

Launch Full Analysis

Related Compounds

1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one
CID 21043697
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-3-phenylpropan-1-one
CID 59950679
1-(4-benzyl-2,5-dimethylpiperazin-1-yl)-2-hydroxyethanone
CID 23405849
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
methyl (2R,5R)-2,4-dibenzyl-5-methylpiperazine-1-carboxylate
CID 68690521
N-(1-benzyl-5-methylpyrrolidin-3-yl)-2,2,2-trifluoroacetamide
CID 130914121
azanide;1-(4-benzyl-2,5-dimethylpiperazin-1-yl)propan-1-one;carbanide;yttrium(3+)
CID 21043705
2-[(2R,5S)-1-benzoyl-4-benzyl-5-methylpiperazin-2-yl]acetic acid
CID 176721270
(2S,4R)-1-benzyl-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 175883801
1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951
1-benzyl-2,4,5-trimethylpiperazine
CID 72621990
1-benzyl-6-methylpiperidine-3,4-diol
CID 6421584

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 175924747) is 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is C[C@@H]1CN(C(=O)C(F)(F)F)[C@@H](c2ccccc2)CN1Cc1ccccc1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is GBDRSGHYOBNNHW-KQKCUOLZSA-N. The full InChI is InChI=1S/C20H21F3N2O.C4F6O3/c1-15-12-25(19(26)20(21,22)23)18(17-10-6-3-7-11-17)14-24(15)13-16-8-4-2-5-9-16;5-3(6,7)1(11)13-2(12)4(8,9)10/h2-11,15,18H,12-14H2,1H3;/t15-,18-;/m1./s1.
What are the key properties of 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 572.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-benzyl-5-methyl-2-phenylpiperazin-1-yl]-2,2,2-trifluoroethanone;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 175924747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).