2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C29H23F4N3O4 — CID 121408003

IUPAC2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)n[nH]1
InChIInChI=1S/C29H23F4N3O4/c1-14-34-28(36-35-14)16-4-2-15(3-5-16)26-20-8-9-23(27(20)22(30)12-21(26)29(31,32)33)40-18-6-7-19-17(10-25(37)38)13-39-24(19)11-18/h2-7,11-12,17,23H,8-10,13H2,1H3,(H,37,38)(H,34,35,36)/t17?,23-/m1/s1
InChIKeyCYOZBVMUKWXYQK-IRCUZVAFSA-N
MW553.51 g/mol
LogP6.62
Rot. Bonds6

About 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408003) has the molecular formula C29H23F4N3O4 and a molecular weight of 553.51 g/mol. Its IUPAC name is 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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 Name2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID121408003
Molecular FormulaC29H23F4N3O4
Molecular Weight553.51 g/mol
Exact Mass553.16
IUPAC Name2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESCc1nc(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)n[nH]1
InChIInChI=1S/C29H23F4N3O4/c1-14-34-28(36-35-14)16-4-2-15(3-5-16)26-20-8-9-23(27(20)22(30)12-21(26)29(31,32)33)40-18-6-7-19-17(10-25(37)38)13-39-24(19)11-18/h2-7,11-12,17,23H,8-10,13H2,1H3,(H,37,38)(H,34,35,36)/t17?,23-/m1/s1
InChIKeyCYOZBVMUKWXYQK-IRCUZVAFSA-N
XLogP6.62
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408003) is 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is Cc1nc(-c2ccc(-c3c(C(F)(F)F)cc(F)c4c3CC[C@H]4Oc3ccc4c(c3)OCC4CC(=O)O)cc2)n[nH]1.
What is the InChIKey of 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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 CYOZBVMUKWXYQK-IRCUZVAFSA-N. The full InChI is InChI=1S/C29H23F4N3O4/c1-14-34-28(36-35-14)16-4-2-15(3-5-16)26-20-8-9-23(27(20)22(30)12-21(26)29(31,32)33)40-18-6-7-19-17(10-25(37)38)13-39-24(19)11-18/h2-7,11-12,17,23H,8-10,13H2,1H3,(H,37,38)(H,34,35,36)/t17?,23-/m1/s1.
What are the key properties of 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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 553.51 g/mol, XLogP of 6.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-7-fluoro-4-[4-(5-methyl-1H-1,2,4-triazol-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 121408003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).