(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

C17H17F3N2O4 — CID 40619457

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c18-17(19,20)15(23)5-7-22-6-1-2-12(22)16(24)21-11-3-4-13-14(10-11)26-9-8-25-13/h3-5,7,10,12H,1-2,6,8-9H2,(H,21,24)/b7-5+/t12-/m0/s1
InChIKeyYCTRKQCKPUDEPS-PZBABLGHSA-N
MW370.33 g/mol
LogP2.51
Rot. Bonds4

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide (PubChem CID 40619457) has the molecular formula C17H17F3N2O4 and a molecular weight of 370.33 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
PubChem CID40619457
Molecular FormulaC17H17F3N2O4
Molecular Weight370.33 g/mol
Exact Mass370.11
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F
InChIInChI=1S/C17H17F3N2O4/c18-17(19,20)15(23)5-7-22-6-1-2-12(22)16(24)21-11-3-4-13-14(10-11)26-9-8-25-13/h3-5,7,10,12H,1-2,6,8-9H2,(H,21,24)/b7-5+/t12-/m0/s1
InChIKeyYCTRKQCKPUDEPS-PZBABLGHSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 52.51
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-[4-(trifluoromethyl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104604
N-(3-chloro-4-fluorophenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6262789
(2S)-N-(3,4-dimethoxyphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104630
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,2,2-trifluoroacetyl)piperidine-4-carboxamide
CID 110344159
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-phenylpyrrolidine-1,2-dicarboxamide
CID 24792295
N-(2,3-dimethylphenyl)-1-(4,4,4-trifluoro-3-oxobut-1-enyl)pyrrolidine-2-carboxamide
CID 5156581
(2S)-N-(4-bromo-2-methylphenyl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 7104638
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1/C=C/C(=O)C(F)(F)F.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
The InChIKey is YCTRKQCKPUDEPS-PZBABLGHSA-N. The full InChI is InChI=1S/C17H17F3N2O4/c18-17(19,20)15(23)5-7-22-6-1-2-12(22)16(24)21-11-3-4-13-14(10-11)26-9-8-25-13/h3-5,7,10,12H,1-2,6,8-9H2,(H,21,24)/b7-5+/t12-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide has a molecular weight of 370.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 40619457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).