1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C15H17F3N2O — CID 155344355

IUPAC1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O/c1-2-14(21)20-7-6-13(10-20)19-9-11-4-3-5-12(8-11)15(16,17)18/h2-5,8,13,19H,1,6-7,9-10H2/t13-/m1/s1
InChIKeyCJEWEWLZFUHGHN-CYBMUJFWSA-N
MW298.31 g/mol
LogP2.58
Rot. Bonds4

About 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155344355) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155344355
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H17F3N2O/c1-2-14(21)20-7-6-13(10-20)19-9-11-4-3-5-12(8-11)15(16,17)18/h2-5,8,13,19H,1,6-7,9-10H2/t13-/m1/s1
InChIKeyCJEWEWLZFUHGHN-CYBMUJFWSA-N
XLogP2.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-benzyl-2-(1-pyrrolidinyl)-, hydrochloride
CID 2959243
1-Pyrrolidineacetamide, N-(diphenylmethyl)-
CID 216501
1-Pyrrolidineacetamide, N-(phenylmethyl)-
CID 2214094
3-(3-fluoropropyl)-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
CID 90656834
N-benzyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]ethanediamide
CID 3156713
N-(1-phenylethyl)-2-(pyrrolidin-1-yl)acetamide
CID 17379650
N-(S)-Pyrrolidin-3-yl-N-(2-trifluoromethyl-benzyl)-isobutyramide
CID 11602095
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
(R)-N-(2-((1-benzylpyrrolidin-3-yl)amino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44453592
(S)-N-(2-fluoro-4-(trifluoromethyl)benzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578112
(2S)-1-ethyl-5-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 49864951
(2S)-N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 67460623

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 155344355) is 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](NCc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is CJEWEWLZFUHGHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-14(21)20-7-6-13(10-20)19-9-11-4-3-5-12(8-11)15(16,17)18/h2-5,8,13,19H,1,6-7,9-10H2/t13-/m1/s1.
What are the key properties of 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 298.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[[3-(trifluoromethyl)phenyl]methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155344355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).