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

C14H17F3N4O3 — CID 166301052

IUPACN-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCC(C#N)(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H17F3N4O3/c1-3-10(22)20(4-2)7-11(23)21-6-5-13(8-18,9-21)19-12(24)14(15,16)17/h3H,1,4-7,9H2,2H3,(H,19,24)
InChIKeyPSGGABXANMAFFP-UHFFFAOYSA-N
MW346.31 g/mol
LogP0.19
Rot. Bonds5

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

N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide (PubChem CID 166301052) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide
PubChem CID166301052
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC NameN-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CC(=O)N1CCC(C#N)(NC(=O)C(F)(F)F)C1
InChIInChI=1S/C14H17F3N4O3/c1-3-10(22)20(4-2)7-11(23)21-6-5-13(8-18,9-21)19-12(24)14(15,16)17/h3H,1,4-7,9H2,2H3,(H,19,24)
InChIKeyPSGGABXANMAFFP-UHFFFAOYSA-N
XLogP0.19
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-Amino-3-(trifluoromethyl)pyrrolidin-1-yl]prop-2-en-1-one;ethane
CID 176700944
N-methyl-N-[2-[3-methyl-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166407460
N-[2-[[1-(2,2-difluoroethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]-N-ethylprop-2-enamide
CID 167747277

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide?
The IUPAC name of N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide (CID 166301052) is N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide?
The canonical SMILES for N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide is C=CC(=O)N(CC)CC(=O)N1CCC(C#N)(NC(=O)C(F)(F)F)C1.
What is the InChIKey of N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide?
The InChIKey is PSGGABXANMAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-3-10(22)20(4-2)7-11(23)21-6-5-13(8-18,9-21)19-12(24)14(15,16)17/h3H,1,4-7,9H2,2H3,(H,19,24).
What are the key properties of N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide?
N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide has a molecular weight of 346.31 g/mol, XLogP of 0.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-cyano-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 166301052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).