(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one

C21H17F3N2O2 — CID 156598644

IUPAC(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one
SMILESO=C(/C(=C/NCc1cccnc1)Cc1c(O)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)20(28)16(13-26-12-14-4-3-9-25-11-14)10-18-17-6-2-1-5-15(17)7-8-19(18)27/h1-9,11,13,26-27H,10,12H2/b16-13+
InChIKeyGPHWLYOSVBKWHT-DTQAZKPQSA-N
MW386.37 g/mol
LogP4.29
Rot. Bonds6

About (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one

(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one (PubChem CID 156598644) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one
PubChem CID156598644
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Name(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one
SMILESO=C(/C(=C/NCc1cccnc1)Cc1c(O)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)20(28)16(13-26-12-14-4-3-9-25-11-14)10-18-17-6-2-1-5-15(17)7-8-19(18)27/h1-9,11,13,26-27H,10,12H2/b16-13+
InChIKeyGPHWLYOSVBKWHT-DTQAZKPQSA-N
XLogP4.29
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]pyridine-3-carbohydrazide
CID 135604370
1-[[Ethyl(pyridin-4-ylmethyl)amino]methyl]naphthalen-2-ol
CID 2396090
3-(2-hydroxy-5-methylphenyl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 2965131
Hydroxynaphthaldehyde nicotinoylhydrazone
CID 678892
5-(2-Fluoropyridin-3-yl)-2-(3-(6-hydroxynaphthalen-2-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 24811199
5-(6-Fluoropyridin-3-yl)-2-(3-(6-hydroxynaphthalen-2-yl)propanamido)cyclohex-1-enecarboxylic acid
CID 24811550
5-hydroxy-2-(pyridin-4-ylmethyl)-3,4-dihydronaphthalen-1(2H)-one
CID 10400011
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022
2-(3-(6-Hydroxynaphthalen-2-yl)propanamido)-5-(6-(trifluoromethyl)pyridin-3-yl)cyclohex-1-enecarboxylic acid
CID 46890328
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 132544693
N-[(E)-(4-hydroxynaphthalen-1-yl)methylideneamino]pyridine-3-carboxamide
CID 135576338
6-Hydroxy-2-pyridin-4-ylmethylene-3,4-dihydro-2H-naphthalen-1-one
CID 15072949

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one (CID 156598644) is (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one is O=C(/C(=C/NCc1cccnc1)Cc1c(O)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one?
The InChIKey is GPHWLYOSVBKWHT-DTQAZKPQSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c22-21(23,24)20(28)16(13-26-12-14-4-3-9-25-11-14)10-18-17-6-2-1-5-15(17)7-8-19(18)27/h1-9,11,13,26-27H,10,12H2/b16-13+.
What are the key properties of (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one?
(E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one has a molecular weight of 386.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-3-[(2-hydroxynaphthalen-1-yl)methyl]-4-(pyridin-3-ylmethylamino)but-3-en-2-one is sourced from PubChem (CID 156598644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).