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

C29H21F5N2O5 — CID 121407970

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

2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121407970) has the molecular formula C29H21F5N2O5 and a molecular weight of 572.49 g/mol. Its IUPAC name is 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 121407970
• Molecular Formula: C29H21F5N2O5
• Molecular Weight: 572.49 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: Cc1nc(-c2c(F)cc(-c3c(C(F)(F)F)ccc4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2F)no1
• InChI: InChI=1S/C29H21F5N2O5/c1-13-35-28(36-41-13)27-21(30)8-14(9-22(27)31)26-19-5-7-23(18(19)4-6-20(26)29(32,33)34)40-16-2-3-17-15(10-25(37)38)12-39-24(17)11-16/h2-4,6,8-9,11,15,23H,5,7,10,12H2,1H3,(H,37,38)/t15-,23-/m1/s1
• InChIKey: QSMAPHFPAJXWCH-IQMFZBJNSA-N
• XLogP: 7.03
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.49
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121407970) is 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(-c2c(F)cc(-c3c(C(F)(F)F)ccc4c3CC[C@H]4Oc3ccc4c(c3)OC[C@H]4CC(=O)O)cc2F)no1.

What is the InChIKey of 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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 QSMAPHFPAJXWCH-IQMFZBJNSA-N. The full InChI is InChI=1S/C29H21F5N2O5/c1-13-35-28(36-41-13)27-21(30)8-14(9-22(27)31)26-19-5-7-23(18(19)4-6-20(26)29(32,33)34)40-16-2-3-17-15(10-25(37)38)12-39-24(17)11-16/h2-4,6,8-9,11,15,23H,5,7,10,12H2,1H3,(H,37,38)/t15-,23-/m1/s1.

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

2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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 572.49 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-6-[[(1R)-4-[3,5-difluoro-4-(5-methyl-1,2,4-oxadiazol-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 121407970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).