(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C25H25F3N2O — CID 15983822

IUPAC(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25F3N2O/c1-30(2)16-15-23(21-11-10-19-5-3-4-6-20(19)17-21)29-24(31)14-9-18-7-12-22(13-8-18)25(26,27)28/h3-14,17,23H,15-16H2,1-2H3,(H,29,31)/b14-9+
InChIKeyZNHDEMOCOCFLIC-NTEUORMPSA-N
MW426.48 g/mol
LogP5.68
Rot. Bonds7

About (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 15983822) has the molecular formula C25H25F3N2O and a molecular weight of 426.48 g/mol. Its IUPAC name is (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID15983822
Molecular FormulaC25H25F3N2O
Molecular Weight426.48 g/mol
Exact Mass426.19
IUPAC Name(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C25H25F3N2O/c1-30(2)16-15-23(21-11-10-19-5-3-4-6-20(19)17-21)29-24(31)14-9-18-7-12-22(13-8-18)25(26,27)28/h3-14,17,23H,15-16H2,1-2H3,(H,29,31)/b14-9+
InChIKeyZNHDEMOCOCFLIC-NTEUORMPSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.48
LogP ≤ 55.68
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

Cinacalcet
CID 156419
N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
3-((2-Naphthylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453441
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-(1-phenethylpiperidin-4-yl)-1-naphthamide
CID 35295787
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
Substituted Benzamide Derivative, 2
CID 44236114
N-[(4-Fluorophenyl)methyl]-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide
CID 73659185
N-[(3-Fluorophenyl)methyl]-1-[(1r)-1-Naphthalen-1-Ylethyl]piperidine-4-Carboxamide
CID 73659186
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902
N-(naphthalen-2-ylmethyl)-N-(piperidin-4-yl)propionamide
CID 11616357
N-(1-naphthalen-1-ylethyl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 6101856

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 15983822) is (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CN(C)CCC(NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1.
What is the InChIKey of (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is ZNHDEMOCOCFLIC-NTEUORMPSA-N. The full InChI is InChI=1S/C25H25F3N2O/c1-30(2)16-15-23(21-11-10-19-5-3-4-6-20(19)17-21)29-24(31)14-9-18-7-12-22(13-8-18)25(26,27)28/h3-14,17,23H,15-16H2,1-2H3,(H,29,31)/b14-9+.
What are the key properties of (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 426.48 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(dimethylamino)-1-naphthalen-2-ylpropyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 15983822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).