(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

C17H19F3N2O2 — CID 40500949

IUPAC(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O2/c1-2-12-5-7-13(8-6-12)21-16(24)14-4-3-10-22(14)11-9-15(23)17(18,19)20/h5-9,11,14H,2-4,10H2,1H3,(H,21,24)/b11-9+/t14-/m1/s1
InChIKeySHGLZTZXMMQTTB-CFRMROPGSA-N
MW340.35 g/mol
LogP3.30
Rot. Bonds5

About (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 40500949) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
PubChem CID40500949
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESCCc1ccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H19F3N2O2/c1-2-12-5-7-13(8-6-12)21-16(24)14-4-3-10-22(14)11-9-15(23)17(18,19)20/h5-9,11,14H,2-4,10H2,1H3,(H,21,24)/b11-9+/t14-/m1/s1
InChIKeySHGLZTZXMMQTTB-CFRMROPGSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-chlorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7121496
(2S)-N-[4-(trifluoromethyl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104604
N-[4-(trifluoromethyl)phenyl]-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068498
N-(4-nitrophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134901
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104630
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40619457
N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6262789
N-(3-acetylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068504
N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5156581
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134953
(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104638
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
CID 3296317

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (CID 40500949) is (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is CCc1ccc(NC(=O)[C@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1.
What is the InChIKey of (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is SHGLZTZXMMQTTB-CFRMROPGSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-2-12-5-7-13(8-6-12)21-16(24)14-4-3-10-22(14)11-9-15(23)17(18,19)20/h5-9,11,14H,2-4,10H2,1H3,(H,21,24)/b11-9+/t14-/m1/s1.
What are the key properties of (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 40500949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).