2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C32H32F3NO7S — CID 123640940

About 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 123640940) has the molecular formula C32H32F3NO7S and a molecular weight of 631.67 g/mol. Its IUPAC name is 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 123640940
• Molecular Formula: C32H32F3NO7S
• Molecular Weight: 631.67 g/mol
• Exact Mass: 631.19
• IUPAC Name: 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CS(=O)(=O)N1CCC(Oc2ccc(-c3c(C(F)(F)F)ccc4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)CC1
• InChI: InChI=1S/C32H32F3NO7S/c1-44(39,40)36-14-12-22(13-15-36)42-21-4-2-19(3-5-21)31-26-9-11-28(25(26)8-10-27(31)32(33,34)35)43-23-6-7-24-20(16-30(37)38)18-41-29(24)17-23/h2-8,10,17,20,22,28H,9,11-16,18H2,1H3,(H,37,38)
• InChIKey: HPNRJZCTUFGSDJ-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.67
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 123640940) is 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CS(=O)(=O)N1CCC(Oc2ccc(-c3c(C(F)(F)F)ccc4c3CCC4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)CC1.

What is the InChIKey of 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is HPNRJZCTUFGSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO7S/c1-44(39,40)36-14-12-22(13-15-36)42-21-4-2-19(3-5-21)31-26-9-11-28(25(26)8-10-27(31)32(33,34)35)43-23-6-7-24-20(16-30(37)38)18-41-29(24)17-23/h2-8,10,17,20,22,28H,9,11-16,18H2,1H3,(H,37,38).

What are the key properties of 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 631.67 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-[4-(1-methylsulfonylpiperidin-4-yl)oxyphenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 123640940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).