N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide

C13H18F3N3O3 — CID 166407460

IUPACN-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)N1CCC(C)(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O3/c1-4-9(20)18(3)7-10(21)19-6-5-12(2,8-19)17-11(22)13(14,15)16/h4H,1,5-8H2,2-3H3,(H,17,22)
InChIKeyIVJSHJUFHRLFOJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP0.30
Rot. Bonds4

About N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide

N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide (PubChem CID 166407460) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
PubChem CID166407460
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC NameN-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
SMILESC=CC(=O)N(C)CC(=O)N1CCC(C)(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O3/c1-4-9(20)18(3)7-10(21)19-6-5-12(2,8-19)17-11(22)13(14,15)16/h4H,1,5-8H2,2-3H3,(H,17,22)
InChIKeyIVJSHJUFHRLFOJ-UHFFFAOYSA-N
XLogP0.30
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide 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

N-(1-tert-butyl-4-fluoropyrrolidin-3-yl)prop-2-enamide
CID 146367147
1-[3-Amino-3-(fluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 176700398
1-[3-Amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 176700944
2-(prop-2-enylamino)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 79285873
N-methyl-N-[2-oxo-2-[(1,1,1-trifluoro-3-methylbutan-2-yl)amino]ethyl]prop-2-enamide
CID 145907981
N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide
CID 166301052
N-methyl-N-[2-oxo-2-[[1-(2,2,2-trifluoroethyl)cyclopropyl]amino]ethyl]prop-2-enamide
CID 166406794
N-methyl-1-[2-[methyl(prop-2-enoyl)amino]acetyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 166406795
1-[2-[ethyl(prop-2-enoyl)amino]acetyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 166407683
N-[2-[(3S,4S)-3-methyl-4-(trifluoromethyl)pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166411558
N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 167747277
1-[3-Amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 176700945

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide (CID 166407460) is N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide is C=CC(=O)N(C)CC(=O)N1CCC(C)(NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
The InChIKey is IVJSHJUFHRLFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-4-9(20)18(3)7-10(21)19-6-5-12(2,8-19)17-11(22)13(14,15)16/h4H,1,5-8H2,2-3H3,(H,17,22).
What are the key properties of N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide?
N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide has a molecular weight of 321.30 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 166407460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).