2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

C15H18F3N3O3 — CID 87799303

IUPAC2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccccc2C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C15H18F3N3O3/c1-19-14(6-9-22)10-20(7-8-21(14)13(23)24)12-5-3-2-4-11(12)15(16,17)18/h2-5,9,19H,6-8,10H2,1H3,(H,23,24)
InChIKeyZSOJZNFCNXWCIP-UHFFFAOYSA-N
MW345.32 g/mol
LogP2.01
Rot. Bonds4

About 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid

2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 87799303) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
PubChem CID87799303
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid
SMILESCNC1(CC=O)CN(c2ccccc2C(F)(F)F)CCN1C(=O)O
InChIInChI=1S/C15H18F3N3O3/c1-19-14(6-9-22)10-20(7-8-21(14)13(23)24)12-5-3-2-4-11(12)15(16,17)18/h2-5,9,19H,6-8,10H2,1H3,(H,23,24)
InChIKeyZSOJZNFCNXWCIP-UHFFFAOYSA-N
XLogP2.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid (CID 87799303) is 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is CNC1(CC=O)CN(c2ccccc2C(F)(F)F)CCN1C(=O)O.
What is the InChIKey of 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is ZSOJZNFCNXWCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-19-14(6-9-22)10-20(7-8-21(14)13(23)24)12-5-3-2-4-11(12)15(16,17)18/h2-5,9,19H,6-8,10H2,1H3,(H,23,24).
What are the key properties of 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid?
2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(2-oxoethyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87799303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).