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

C25H26F3NO4 — CID 90314220

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

2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 90314220) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 90314220
• Molecular Formula: C25H26F3NO4
• Molecular Weight: 461.48 g/mol
• Exact Mass: 461.18
• IUPAC Name: 2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: O=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCCC3)ccc21
• InChI: InChI=1S/C25H26F3NO4/c26-25(27,28)21-7-5-19-18(20(21)13-29-9-1-2-10-29)6-8-22(19)33-16-3-4-17-15(11-24(30)31)14-32-23(17)12-16/h3-5,7,12,15,22H,1-2,6,8-11,13-14H2,(H,30,31)/t15?,22-/m1/s1
• InChIKey: XLRZTONFSMNLPL-ZZAPORBBSA-N
• XLogP: 5.32
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.48
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 90314220) is 2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-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-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is O=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4CN3CCCC3)ccc21.

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

The InChIKey is XLRZTONFSMNLPL-ZZAPORBBSA-N. The full InChI is InChI=1S/C25H26F3NO4/c26-25(27,28)21-7-5-19-18(20(21)13-29-9-1-2-10-29)6-8-22(19)33-16-3-4-17-15(11-24(30)31)14-32-23(17)12-16/h3-5,7,12,15,22H,1-2,6,8-11,13-14H2,(H,30,31)/t15?,22-/m1/s1.

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

2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 461.48 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[(1R)-4-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 90314220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).