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

C30H22F6N2O4 — CID 121408009

IUPAC2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)ccc21
InChIInChI=1S/C30H22F6N2O4/c31-29(32,33)23-9-7-21-22(28(23)16-1-3-18(4-2-16)38-12-11-26(37-38)30(34,35)36)8-10-24(21)42-19-5-6-20-17(13-27(39)40)15-41-25(20)14-19/h1-7,9,11-12,14,17,24H,8,10,13,15H2,(H,39,40)/t17?,24-/m1/s1
InChIKeyIXXQWOFWOZOIPT-FZYLFJGDSA-N
MW588.50 g/mol
LogP7.59
Rot. Bonds6

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

2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 121408009) has the molecular formula C30H22F6N2O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
PubChem CID121408009
Molecular FormulaC30H22F6N2O4
Molecular Weight588.50 g/mol
Exact Mass588.15
IUPAC Name2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
SMILESO=C(O)CC1COc2cc(O[C@@H]3CCc4c3ccc(C(F)(F)F)c4-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)ccc21
InChIInChI=1S/C30H22F6N2O4/c31-29(32,33)23-9-7-21-22(28(23)16-1-3-18(4-2-16)38-12-11-26(37-38)30(34,35)36)8-10-24(21)42-19-5-6-20-17(13-27(39)40)15-41-25(20)14-19/h1-7,9,11-12,14,17,24H,8,10,13,15H2,(H,39,40)/t17?,24-/m1/s1
InChIKeyIXXQWOFWOZOIPT-FZYLFJGDSA-N
XLogP7.59
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-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)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The IUPAC name of 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 121408009) is 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-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)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The canonical SMILES for 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-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)c4-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)ccc21.
What is the InChIKey of 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is IXXQWOFWOZOIPT-FZYLFJGDSA-N. The full InChI is InChI=1S/C30H22F6N2O4/c31-29(32,33)23-9-7-21-22(28(23)16-1-3-18(4-2-16)38-12-11-26(37-38)30(34,35)36)8-10-24(21)42-19-5-6-20-17(13-27(39)40)15-41-25(20)14-19/h1-7,9,11-12,14,17,24H,8,10,13,15H2,(H,39,40)/t17?,24-/m1/s1.
What are the key properties of 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 588.50 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R)-5-(trifluoromethyl)-4-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 121408009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).