(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

C17H20F3N2O3- — CID 18647697

IUPAC(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESO=C([O-])[C@@H](CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)12-21-6-8-22(9-7-21)15(23)11-14(16(24)25)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,24,25)/p-1/t14-/m1/s1
InChIKeyJYCXACNUXYTAOD-CQSZACIVSA-M
MW357.35 g/mol
LogP0.69
Rot. Bonds6

About (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (PubChem CID 18647697) has the molecular formula C17H20F3N2O3- and a molecular weight of 357.35 g/mol. Its IUPAC name is (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Name(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
PubChem CID18647697
Molecular FormulaC17H20F3N2O3-
Molecular Weight357.35 g/mol
Exact Mass357.14
IUPAC Name(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESO=C([O-])[C@@H](CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)12-21-6-8-22(9-7-21)15(23)11-14(16(24)25)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,24,25)/p-1/t14-/m1/s1
InChIKeyJYCXACNUXYTAOD-CQSZACIVSA-M
XLogP0.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-benzyl-1-(1,3-thiazol-2-yl)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butane-1,4-dione
CID 173250390
(2R)-2-benzyl-4-(4-cyclopropylpiperazin-1-yl)-4-oxobutanoic acid
CID 15018101
1-phenyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propan-2-one
CID 62967368
sodium 4-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]-2-benzyl-4-oxobutanoate
CID 23668835
2-pyrrol-1-yl-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 131926315
2,2,2-trifluoro-1-[4-(2-phenylacetyl)piperazin-1-yl]ethanone
CID 108533382
2-(methylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanone
CID 61260523
sodium 2-benzyl-6-methyl-4-oxoheptanoate
CID 152966532
1-benzyl-3-[2-oxo-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethyl]pyrimidine-2,4-dione
CID 112823560
2-amino-2-phenyl-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119844271
3-(ethylamino)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 62838357
5-oxo-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoic acid
CID 43580112

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The IUPAC name of (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (CID 18647697) is (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The canonical SMILES for (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is O=C([O-])[C@@H](CC(=O)N1CCN(CC(F)(F)F)CC1)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The InChIKey is JYCXACNUXYTAOD-CQSZACIVSA-M. The full InChI is InChI=1S/C17H21F3N2O3/c18-17(19,20)12-21-6-8-22(9-7-21)15(23)11-14(16(24)25)10-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,24,25)/p-1/t14-/m1/s1.
What are the key properties of (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
(2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate has a molecular weight of 357.35 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 18647697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).