4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one

C12H20F3N3O — CID 115101418

IUPAC4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one
SMILESCCN1CCCC1CN1CC(=O)NCC1C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-17-5-3-4-9(17)7-18-8-11(19)16-6-10(18)12(13,14)15/h9-10H,2-8H2,1H3,(H,16,19)
InChIKeyLPSMMRHGCATVHA-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.83
Rot. Bonds3

About 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one

4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one (PubChem CID 115101418) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one
PubChem CID115101418
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one
SMILESCCN1CCCC1CN1CC(=O)NCC1C(F)(F)F
InChIInChI=1S/C12H20F3N3O/c1-2-17-5-3-4-9(17)7-18-8-11(19)16-6-10(18)12(13,14)15/h9-10H,2-8H2,1H3,(H,16,19)
InChIKeyLPSMMRHGCATVHA-UHFFFAOYSA-N
XLogP0.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

1-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-5-oxopiperazine-2-carboxylic acid
CID 107437712
1-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)-1,4-diazepane
CID 115101680
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 79465871
4-[(2-chlorophenyl)methyl]-5-(trifluoromethyl)piperazin-2-one
CID 115101451
2-cyclopentyl-5-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]imidazolidin-4-one
CID 83244965
3-[(1-ethylpyrrolidin-2-yl)methyl]-5-propylimidazolidin-4-one
CID 83251625
1,2-diethylpyrrolidine;hydrochloride
CID 175060343
ethane;1-ethyl-2-propylpyrrolidine
CID 143005022
1-ethyl-2-propylpyrrolidine;hydrofluoride
CID 175875195
N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 64758375
4-(chloromethyl)-1-[(1-ethylpyrrolidin-2-yl)methyl]pyrrolidin-2-one
CID 168506636
2-(3,3-dimethylbutyl)-1-ethylpyrrolidine
CID 58110544

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one?
The IUPAC name of 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one (CID 115101418) is 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one.
What is the SMILES notation for 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one?
The canonical SMILES for 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one is CCN1CCCC1CN1CC(=O)NCC1C(F)(F)F.
What is the InChIKey of 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one?
The InChIKey is LPSMMRHGCATVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-2-17-5-3-4-9(17)7-18-8-11(19)16-6-10(18)12(13,14)15/h9-10H,2-8H2,1H3,(H,16,19).
What are the key properties of 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one?
4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one has a molecular weight of 279.31 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrolidin-2-yl)methyl]-5-(trifluoromethyl)piperazin-2-one is sourced from PubChem (CID 115101418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).