(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one

C18H24F3N3O — CID 146567821

IUPAC(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(C)(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H24F3N3O/c1-17(22-15-7-4-6-14(12-15)18(19,20)21)9-11-24(13-17)16(25)8-5-10-23(2)3/h4-8,12,22H,9-11,13H2,1-3H3/b8-5+
InChIKeyORFUHGGKUVHVPE-VMPITWQZSA-N
MW355.40 g/mol
LogP3.23
Rot. Bonds5

About (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 146567821) has the molecular formula C18H24F3N3O and a molecular weight of 355.40 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one
PubChem CID146567821
Molecular FormulaC18H24F3N3O
Molecular Weight355.40 g/mol
Exact Mass355.19
IUPAC Name(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCC(C)(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H24F3N3O/c1-17(22-15-7-4-6-14(12-15)18(19,20)21)9-11-24(13-17)16(25)8-5-10-23(2)3/h4-8,12,22H,9-11,13H2,1-3H3/b8-5+
InChIKeyORFUHGGKUVHVPE-VMPITWQZSA-N
XLogP3.23
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 53.23
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

1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146567795
1-[3-[3-[1,1-difluoro-2-hydroxy-2-(methylamino)ethyl]anilino]-3-methylpyrrolidin-1-yl]prop-2-en-1-one
CID 156549050
1-[3-ethyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568432
1-[3-(hydroxymethyl)-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
CID 146568306
(E)-4-(dimethylamino)-1-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 170736195
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 120772271
1-acetyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 39888148
N-[(2-methylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)benzamide
CID 114761880
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
CID 56552655
(E)-4-(dimethylamino)-1-[6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]oxazol-5-yl]but-2-en-1-one
CID 162582437
4-methyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 138386808
N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 22614394

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one (CID 146567821) is (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCC(C)(Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is ORFUHGGKUVHVPE-VMPITWQZSA-N. The full InChI is InChI=1S/C18H24F3N3O/c1-17(22-15-7-4-6-14(12-15)18(19,20)21)9-11-24(13-17)16(25)8-5-10-23(2)3/h4-8,12,22H,9-11,13H2,1-3H3/b8-5+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 355.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-methyl-3-[3-(trifluoromethyl)anilino]pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 146567821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).