(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide

C22H20F3N3O2 — CID 177381606

IUPAC(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide
SMILESCN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C22H20F3N3O2/c1-28(2)21(30)19(13-16-8-10-18(11-9-16)22(23,24)25)27-20(29)17(14-26)12-15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,29)/b17-12+/t19-/m0/s1
InChIKeyXHVVTIADYXVJEN-WPNIOXTASA-N
MW415.42 g/mol
LogP3.43
Rot. Bonds6

About (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide

(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide (PubChem CID 177381606) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide
PubChem CID177381606
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide
SMILESCN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1
InChIInChI=1S/C22H20F3N3O2/c1-28(2)21(30)19(13-16-8-10-18(11-9-16)22(23,24)25)27-20(29)17(14-26)12-15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,29)/b17-12+/t19-/m0/s1
InChIKeyXHVVTIADYXVJEN-WPNIOXTASA-N
XLogP3.43
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide (CID 177381606) is (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide is CN(C)C(=O)[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)/C(C#N)=C/c1ccccc1.
What is the InChIKey of (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide?
The InChIKey is XHVVTIADYXVJEN-WPNIOXTASA-N. The full InChI is InChI=1S/C22H20F3N3O2/c1-28(2)21(30)19(13-16-8-10-18(11-9-16)22(23,24)25)27-20(29)17(14-26)12-15-6-4-3-5-7-15/h3-12,19H,13H2,1-2H3,(H,27,29)/b17-12+/t19-/m0/s1.
What are the key properties of (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide?
(E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide has a molecular weight of 415.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(2S)-1-(dimethylamino)-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 177381606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).