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

C17H19F3N2O4 — CID 7104630

IUPAC(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C17H19F3N2O4/c1-25-13-6-5-11(10-14(13)26-2)21-16(24)12-4-3-8-22(12)9-7-15(23)17(18,19)20/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,21,24)/b9-7+/t12-/m0/s1
InChIKeySXIHYYRCAGGGOY-CRALRDPISA-N
MW372.34 g/mol
LogP2.75
Rot. Bonds6

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

(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 7104630) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
PubChem CID7104630
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC Name(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1OC
InChIInChI=1S/C17H19F3N2O4/c1-25-13-6-5-11(10-14(13)26-2)21-16(24)12-4-3-8-22(12)9-7-15(23)17(18,19)20/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,21,24)/b9-7+/t12-/m0/s1
InChIKeySXIHYYRCAGGGOY-CRALRDPISA-N
XLogP2.75
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(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-acetylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5068504
(2R)-N-(4-ethylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 40500949
N-(4-nitrophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134901
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
1-[(E)-(4-acetamidophenyl)methylideneamino]-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 110194215
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-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidine-2-carboxamide
CID 1129906
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (CID 7104630) is (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is COc1ccc(NC(=O)[C@@H]2CCCN2/C=C/C(=O)C(F)(F)F)cc1OC.
What is the InChIKey of (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is SXIHYYRCAGGGOY-CRALRDPISA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-25-13-6-5-11(10-14(13)26-2)21-16(24)12-4-3-8-22(12)9-7-15(23)17(18,19)20/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,21,24)/b9-7+/t12-/m0/s1.
What are the key properties of (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 372.34 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 7104630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).