[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(CC1)C2=CC=CC(=C2)C(F)(F)F
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
LogP1.90
Rot. Bonds4

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(CC1)C2=CC=CC(=C2)C(F)(F)F
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
XLogP1.90
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity451

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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(CC1)C2=CC=CC(=C2)C(F)(F)F.
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 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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).