(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C20H21F3N2O — CID 35596876

IUPAC(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O/c1-24(2)18-11-6-16(7-12-18)14-25(3)19(26)13-8-15-4-9-17(10-5-15)20(21,22)23/h4-13H,14H2,1-3H3/b13-8+
InChIKeyCUOFAFVKOSITLZ-MDWZMJQESA-N
MW362.40 g/mol
LogP4.44
Rot. Bonds5

About (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 35596876) has the molecular formula C20H21F3N2O and a molecular weight of 362.40 g/mol. Its IUPAC name is (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID35596876
Molecular FormulaC20H21F3N2O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Name(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H21F3N2O/c1-24(2)18-11-6-16(7-12-18)14-25(3)19(26)13-8-15-4-9-17(10-5-15)20(21,22)23/h4-13H,14H2,1-3H3/b13-8+
InChIKeyCUOFAFVKOSITLZ-MDWZMJQESA-N
XLogP4.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[[methyl-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 8966054
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]hexa-2,4-dienamide
CID 102603438
N-cyclopropyl-4-[(E)-3-[[4-(dimethylamino)phenyl]methyl-methylamino]-3-oxoprop-1-enyl]benzamide
CID 35746002
(E)-N-methyl-N-[(2-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 134059236
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 39288139
(E)-3-(4-aminophenyl)-N-[(4-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 115342919
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[[4-(dimethylamino)phenyl]methyl]-N-methylprop-2-enamide
CID 34743820
(E)-N-methyl-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 27006722
N-[[4-(dimethylamino)phenyl]methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62492005
(E)-N-[[4-(dimethylamino)phenyl]methyl]-3-(3-ethoxy-4-propoxyphenyl)-N-methylprop-2-enamide
CID 55371994
4-[[[(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]prop-2-enoyl]-methylamino]methyl]-N-methylbenzamide
CID 8966787
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
CID 35593693

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 35596876) is (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(Cc1ccc(N(C)C)cc1)C(=O)/C=C/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is CUOFAFVKOSITLZ-MDWZMJQESA-N. The full InChI is InChI=1S/C20H21F3N2O/c1-24(2)18-11-6-16(7-12-18)14-25(3)19(26)13-8-15-4-9-17(10-5-15)20(21,22)23/h4-13H,14H2,1-3H3/b13-8+.
What are the key properties of (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 362.40 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 35596876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).