1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione

C39H31F3N2O5S — CID 123164119

IUPAC1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
SMILESCN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3occc3c2)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C39H31F3N2O5S/c1-44(22-28-4-2-3-5-30(28)34(47)12-10-32(45)25-7-15-37-27(21-25)17-19-50-37)23-29-8-9-31(39(40,41)42)38(43-29)35(48)13-11-33(46)24-6-14-36-26(20-24)16-18-49-36/h2-9,14-21H,10-13,22-23H2,1H3
InChIKeyXHKTWQLMHHRZQB-UHFFFAOYSA-N
MW696.75 g/mol
LogP9.38
Rot. Bonds14

About 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione

1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione (PubChem CID 123164119) has the molecular formula C39H31F3N2O5S and a molecular weight of 696.75 g/mol. Its IUPAC name is 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
PubChem CID123164119
Molecular FormulaC39H31F3N2O5S
Molecular Weight696.75 g/mol
Exact Mass696.19
IUPAC Name1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
SMILESCN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3occc3c2)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1
InChIInChI=1S/C39H31F3N2O5S/c1-44(22-28-4-2-3-5-30(28)34(47)12-10-32(45)25-7-15-37-27(21-25)17-19-50-37)23-29-8-9-31(39(40,41)42)38(43-29)35(48)13-11-33(46)24-6-14-36-26(20-24)16-18-49-36/h2-9,14-21H,10-13,22-23H2,1H3
InChIKeyXHKTWQLMHHRZQB-UHFFFAOYSA-N
XLogP9.38
TPSA97.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.75
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione with MolForge

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Related Compounds

1-[2-[[[6-[4-(2,3-dihydro-1,4-benzoxathiin-6-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(3,4-dihydro-2H-chromen-6-yl)butane-1,4-dione
CID 123161909
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
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
1-[2-[[6-[4-(1-Benzofuran-5-yl)-4-oxobutanoyl]-5-methyl-2-pyridinyl]oxymethyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione
CID 144689399

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
The IUPAC name of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione (CID 123164119) is 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione.
What is the SMILES notation for 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
The canonical SMILES for 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione is CN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3occc3c2)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2sccc2c1.
What is the InChIKey of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
The InChIKey is XHKTWQLMHHRZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F3N2O5S/c1-44(22-28-4-2-3-5-30(28)34(47)12-10-32(45)25-7-15-37-27(21-25)17-19-50-37)23-29-8-9-31(39(40,41)42)38(43-29)35(48)13-11-33(46)24-6-14-36-26(20-24)16-18-49-36/h2-9,14-21H,10-13,22-23H2,1H3.
What are the key properties of 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione?
1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione has a molecular weight of 696.75 g/mol, XLogP of 9.38, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[6-[4-(1-benzofuran-5-yl)-4-oxobutanoyl]-5-(trifluoromethyl)-2-pyridinyl]methyl-methylamino]methyl]phenyl]-4-(1-benzothiophen-5-yl)butane-1,4-dione is sourced from PubChem (CID 123164119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).