[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C15H18F3N3O3 — CID 69364898

IUPAC[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3O3/c1-19-13(22)10-24-14(23)21-7-5-20(6-8-21)12-4-2-3-11(9-12)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,22)
InChIKeyHHQDYGNQTQVULP-UHFFFAOYSA-N
MW345.32 g/mol
LogP1.71
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 69364898) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID69364898
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H18F3N3O3/c1-19-13(22)10-24-14(23)21-7-5-20(6-8-21)12-4-2-3-11(9-12)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,22)
InChIKeyHHQDYGNQTQVULP-UHFFFAOYSA-N
XLogP1.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 59218218
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
[2-(methylamino)-2-oxoethyl] N-[2-[4-fluoro-1-[3-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]carbamate
CID 68575415
2-phenoxy-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 3554555
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 4-methoxybenzoate
CID 55397563
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] (2E,4E)-hexa-2,4-dienoate
CID 9230780
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 34373016
2,2,2-trifluoroethyl N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 78905464
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] thiophene-2-carboxylate
CID 55397091
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-(2-methoxyphenoxy)acetate
CID 34376747
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 69364898) is [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CNC(=O)COC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is HHQDYGNQTQVULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-19-13(22)10-24-14(23)21-7-5-20(6-8-21)12-4-2-3-11(9-12)15(16,17)18/h2-4,9H,5-8,10H2,1H3,(H,19,22).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 345.32 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 69364898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).