2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate

C20H23F3N4O2 — CID 170428570

IUPAC2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CN(Cc2ccccc2)CCN1c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H23F3N4O2/c1-15(28)29-10-7-17-14-26(13-16-5-3-2-4-6-16)8-9-27(17)19-12-24-18(11-25-19)20(21,22)23/h2-6,11-12,17H,7-10,13-14H2,1H3/t17-/m0/s1
InChIKeyPVGJKDCLJYLOFO-KRWDZBQOSA-N
MW408.42 g/mol
LogP3.14
Rot. Bonds6

About 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate

2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate (PubChem CID 170428570) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
PubChem CID170428570
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate
SMILESCC(=O)OCC[C@H]1CN(Cc2ccccc2)CCN1c1cnc(C(F)(F)F)cn1
InChIInChI=1S/C20H23F3N4O2/c1-15(28)29-10-7-17-14-26(13-16-5-3-2-4-6-16)8-9-27(17)19-12-24-18(11-25-19)20(21,22)23/h2-6,11-12,17H,7-10,13-14H2,1H3/t17-/m0/s1
InChIKeyPVGJKDCLJYLOFO-KRWDZBQOSA-N
XLogP3.14
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2R,5S)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166071517
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
(2R)-4-benzyl-2-methyl-1-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine
CID 129398328
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704772
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012
[(2S)-1-amino-4-benzylpiperazin-2-yl]methanol
CID 71157233
[1-[(4-chlorophenyl)methyl]piperidin-4-yl] (2R)-2-methyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166705002
[(2S)-4-benzyl-1-methylpiperazin-2-yl] acetate
CID 66769581
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
[(2R)-4-benzyl-1-(5-methyl-1,2-oxazol-3-yl)piperazin-2-yl]methanol
CID 59674842
tert-butyl (2S)-4-benzyl-2-(2-methoxyethyl)piperazine-1-carboxylate;piperazine
CID 67752790

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate?
The IUPAC name of 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate (CID 170428570) is 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate?
The canonical SMILES for 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate is CC(=O)OCC[C@H]1CN(Cc2ccccc2)CCN1c1cnc(C(F)(F)F)cn1.
What is the InChIKey of 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate?
The InChIKey is PVGJKDCLJYLOFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-15(28)29-10-7-17-14-26(13-16-5-3-2-4-6-16)8-9-27(17)19-12-24-18(11-25-19)20(21,22)23/h2-6,11-12,17H,7-10,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate?
2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate has a molecular weight of 408.42 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-benzyl-1-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-2-yl]ethyl acetate is sourced from PubChem (CID 170428570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).