1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione

C39H33F3N2O5S — CID 144689454

IUPAC1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2occc2c1
InChIInChI=1S/C21H21NO2S.C18H12F3NO3/c1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16/h3-7,10-13H,8-9,14H2,1-2H3;1-3,6-10H,4-5H2
InChIKeyZBFNDIYXFWHGPN-UHFFFAOYSA-N
MW698.76 g/mol
LogP9.50
Rot. Bonds12

About 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione

1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione (PubChem CID 144689454) has the molecular formula C39H33F3N2O5S and a molecular weight of 698.76 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione
PubChem CID144689454
Molecular FormulaC39H33F3N2O5S
Molecular Weight698.76 g/mol
Exact Mass698.21
IUPAC Name1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione
SMILESCN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2occc2c1
InChIInChI=1S/C21H21NO2S.C18H12F3NO3/c1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16/h3-7,10-13H,8-9,14H2,1-2H3;1-3,6-10H,4-5H2
InChIKeyZBFNDIYXFWHGPN-UHFFFAOYSA-N
XLogP9.50
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.76
LogP ≤ 59.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione with MolForge

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Related Compounds

1-[2-[[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)pyridin-2-yl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 123164119
1-[2-[[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-fluoro-2-pyridinyl]-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 123208206
4-[3-[3-cyclohexyl-5-(4,7-difluoro-3-methyl-1-benzothiophen-2-yl)-5-oxopentyl]-4-methoxyphenyl]-N,N-dimethylpyridine-2-carboxamide
CID 143669775
1-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(3,4-dihydro-2H-chromen-6-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;ethane
CID 144689408
1-(1-Benzofuran-5-yl)-4-(2-ethylphenyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-fluoro-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methoxy-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-(3-methyl-2-pyridinyl)butane-1,4-dione;1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-(2-ethylphenyl)butane-1,4-dione
CID 159936093
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
6-(1-Benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
CID 169033866
(4-Methoxyphenyl)-[2-(1-methylpyrrol-2-yl)-5-(trifluoromethyl)-1-benzothiophen-3-yl]methanone
CID 132486500
1-(1-Methyldibenzofuran-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500352
4-[5-(2,2-Dimethylpropyl)thiophen-2-yl]-2-naphtho[2,1-b][1]benzofuran-5-yl-5-(trifluoromethyl)pyridine
CID 165168086
7-(1-Benzofuran-2-yl)-1-(3,5-dimethylphenyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridine
CID 168736815
2-[2-[8-[8-(2-Pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-2-yl]phenyl]pyridine
CID 57958225

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
The IUPAC name of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione (CID 144689454) is 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
The canonical SMILES for 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione is CN(C)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.O=C(CCC(=O)c1ncccc1C(F)(F)F)c1ccc2occc2c1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
The InChIKey is ZBFNDIYXFWHGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2S.C18H12F3NO3/c1-22(2)14-17-5-3-4-6-18(17)20(24)9-8-19(23)15-7-10-21-16(13-15)11-12-25-21;19-18(20,21)13-2-1-8-22-17(13)15(24)5-4-14(23)11-3-6-16-12(10-11)7-9-25-16/h3-7,10-13H,8-9,14H2,1-2H3;1-3,6-10H,4-5H2.
What are the key properties of 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione?
1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione has a molecular weight of 698.76 g/mol, XLogP of 9.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]butane-1,4-dione;1-(1-benzothiophen-5-yl)-4-[2-[(dimethylamino)methyl]phenyl]butane-1,4-dione is sourced from PubChem (CID 144689454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).