(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate

C16H18F3N3O4 — CID 146484498

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C16H18F3N3O4/c1-21(10-11-5-3-2-4-6-11)13(23)12-9-20-7-8-22(12)15(25)26-14(24)16(17,18)19/h2-6,12,20H,7-10H2,1H3/t12-/m0/s1
InChIKeyWQLNJFKLHPXHFJ-LBPRGKRZSA-N
MW373.33 g/mol
LogP1.14
Rot. Bonds3

About (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate

(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 146484498) has the molecular formula C16H18F3N3O4 and a molecular weight of 373.33 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
PubChem CID146484498
Molecular FormulaC16H18F3N3O4
Molecular Weight373.33 g/mol
Exact Mass373.12
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C16H18F3N3O4/c1-21(10-11-5-3-2-4-6-11)13(23)12-9-20-7-8-22(12)15(25)26-14(24)16(17,18)19/h2-6,12,20H,7-10H2,1H3/t12-/m0/s1
InChIKeyWQLNJFKLHPXHFJ-LBPRGKRZSA-N
XLogP1.14
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate (CID 146484498) is (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate is CN(Cc1ccccc1)C(=O)[C@@H]1CNCCN1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is WQLNJFKLHPXHFJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F3N3O4/c1-21(10-11-5-3-2-4-6-11)13(23)12-9-20-7-8-22(12)15(25)26-14(24)16(17,18)19/h2-6,12,20H,7-10H2,1H3/t12-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate?
(2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 373.33 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 146484498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).