N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide

C17H19F3N2O2 — CID 5156581

IUPACN-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN2C=CC(=O)C(F)(F)F)c1C
InChIInChI=1S/C17H19F3N2O2/c1-11-5-3-6-13(12(11)2)21-16(24)14-7-4-9-22(14)10-8-15(23)17(18,19)20/h3,5-6,8,10,14H,4,7,9H2,1-2H3,(H,21,24)
InChIKeyILQPUJVCEZGAKT-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.35
Rot. Bonds4

About N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide

N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide (PubChem CID 5156581) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
PubChem CID5156581
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC NameN-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
SMILESCc1cccc(NC(=O)C2CCCN2C=CC(=O)C(F)(F)F)c1C
InChIInChI=1S/C17H19F3N2O2/c1-11-5-3-6-13(12(11)2)21-16(24)14-7-4-9-22(14)10-8-15(23)17(18,19)20/h3,5-6,8,10,14H,4,7,9H2,1-2H3,(H,21,24)
InChIKeyILQPUJVCEZGAKT-UHFFFAOYSA-N
XLogP3.35
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.35
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

N-(3-acetylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068504
(2S)-N-(4-chlorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7121496
(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40500949
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104630
N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6262789
2-N-(2,3-dimethylphenyl)-1-N-(4-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 3219650
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
1-(benzenesulfonyl)-N-(2,3-dimethylphenyl)pyrrolidine-2-carboxamide
CID 43926596
N-(2,3-dimethylphenyl)-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51240453
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxylate
CID 3296317
2-N-(2,3-dimethylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 24792294
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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide (CID 5156581) is N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide is Cc1cccc(NC(=O)C2CCCN2C=CC(=O)C(F)(F)F)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
The InChIKey is ILQPUJVCEZGAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-11-5-3-6-13(12(11)2)21-16(24)14-7-4-9-22(14)10-8-15(23)17(18,19)20/h3,5-6,8,10,14H,4,7,9H2,1-2H3,(H,21,24).
What are the key properties of N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide?
N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide has a molecular weight of 340.35 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5156581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).