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

C15H17ClF3N3O3 — CID 11372401

IUPAC[2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3N3O3/c1-20-13(23)9-25-14(24)22-6-4-21(5-7-22)10-2-3-12(16)11(8-10)15(17,18)19/h2-3,8H,4-7,9H2,1H3,(H,20,23)
InChIKeyZHBSKSGELJWCHI-UHFFFAOYSA-N
MW379.77 g/mol
LogP2.36
Rot. Bonds3

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

[2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 11372401) has the molecular formula C15H17ClF3N3O3 and a molecular weight of 379.77 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID11372401
Molecular FormulaC15H17ClF3N3O3
Molecular Weight379.77 g/mol
Exact Mass379.09
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCNC(=O)COC(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H17ClF3N3O3/c1-20-13(23)9-25-14(24)22-6-4-21(5-7-22)10-2-3-12(16)11(8-10)15(17,18)19/h2-3,8H,4-7,9H2,1H3,(H,20,23)
InChIKeyZHBSKSGELJWCHI-UHFFFAOYSA-N
XLogP2.36
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 11372401) is [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CNC(=O)COC(=O)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ZHBSKSGELJWCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O3/c1-20-13(23)9-25-14(24)22-6-4-21(5-7-22)10-2-3-12(16)11(8-10)15(17,18)19/h2-3,8H,4-7,9H2,1H3,(H,20,23).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
[2-(methylamino)-2-oxoethyl] 4-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 379.77 g/mol, XLogP of 2.36, 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-[4-chloro-3-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 11372401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).