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

C40H37F3N2O6S — CID 123161909

About 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

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 (PubChem CID 123161909) has the molecular formula C40H37F3N2O6S and a molecular weight of 730.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 123161909
• Molecular Formula: C40H37F3N2O6S
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.23
• IUPAC Name: 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
• SMILES: CN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C40H37F3N2O6S/c1-45(23-28-5-2-3-7-30(28)34(48)14-12-32(46)25-8-16-36-27(21-25)6-4-18-50-36)24-29-10-11-31(40(41,42)43)39(44-29)35(49)15-13-33(47)26-9-17-37-38(22-26)52-20-19-51-37/h2-3,5,7-11,16-17,21-22H,4,6,12-15,18-20,23-24H2,1H3
• InChIKey: NWNJFJRMYRZTAC-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 102.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.80
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN(Cc1ccc(C(F)(F)F)c(C(=O)CCC(=O)c2ccc3c(c2)SCCO3)n1)Cc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)CCCO2.

What is the InChIKey of 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?

The InChIKey is NWNJFJRMYRZTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37F3N2O6S/c1-45(23-28-5-2-3-7-30(28)34(48)14-12-32(46)25-8-16-36-27(21-25)6-4-18-50-36)24-29-10-11-31(40(41,42)43)39(44-29)35(49)15-13-33(47)26-9-17-37-38(22-26)52-20-19-51-37/h2-3,5,7-11,16-17,21-22H,4,6,12-15,18-20,23-24H2,1H3.

What are the key properties of 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?

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 has a molecular weight of 730.80 g/mol, XLogP of 8.23, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 123161909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).