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

C30H25F3N2O4 — CID 121407976

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

2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121407976) has the molecular formula C30H25F3N2O4 and a molecular weight of 534.53 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 121407976
• Molecular Formula: C30H25F3N2O4
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.18
• IUPAC Name: 2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cn1nccc1-c1ccc(-c2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)cc1
• InChI: InChI=1S/C30H25F3N2O4/c1-35-25(12-13-34-35)17-2-4-18(5-3-17)29-23-9-11-26(22(23)8-10-24(29)30(31,32)33)39-20-6-7-21-19(14-28(36)37)16-38-27(21)15-20/h2-8,10,12-13,15,19,26H,9,11,14,16H2,1H3,(H,36,37)/t19?,26-/m1/s1
• InChIKey: PYWMEBNONCRNDE-COTLDPOVSA-N
• XLogP: 6.79
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121407976) is 2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-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-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cn1nccc1-c1ccc(-c2c(C(F)(F)F)ccc3c2CC[C@H]3Oc2ccc3c(c2)OCC3CC(=O)O)cc1.

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

The InChIKey is PYWMEBNONCRNDE-COTLDPOVSA-N. The full InChI is InChI=1S/C30H25F3N2O4/c1-35-25(12-13-34-35)17-2-4-18(5-3-17)29-23-9-11-26(22(23)8-10-24(29)30(31,32)33)39-20-6-7-21-19(14-28(36)37)16-38-27(21)15-20/h2-8,10,12-13,15,19,26H,9,11,14,16H2,1H3,(H,36,37)/t19?,26-/m1/s1.

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

2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 534.53 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-[4-(2-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121407976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).