2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid

C32H27F3N2O3 — CID 67021012

IUPAC2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1
InChIInChI=1S/C32H27F3N2O3/c1-31(2,30(38)39)24-16-14-22(15-17-24)20-40-25-11-6-10-23(18-25)29-26-12-7-13-27(32(33,34)35)28(26)36-37(29)19-21-8-4-3-5-9-21/h3-18H,19-20H2,1-2H3,(H,38,39)
InChIKeyQMYMFIFTIDMOGH-UHFFFAOYSA-N
MW544.57 g/mol
LogP7.71
Rot. Bonds8

About 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid

2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid (PubChem CID 67021012) has the molecular formula C32H27F3N2O3 and a molecular weight of 544.57 g/mol. Its IUPAC name is 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid
PubChem CID67021012
Molecular FormulaC32H27F3N2O3
Molecular Weight544.57 g/mol
Exact Mass544.20
IUPAC Name2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1
InChIInChI=1S/C32H27F3N2O3/c1-31(2,30(38)39)24-16-14-22(15-17-24)20-40-25-11-6-10-23(18-25)29-26-12-7-13-27(32(33,34)35)28(26)36-37(29)19-21-8-4-3-5-9-21/h3-18H,19-20H2,1-2H3,(H,38,39)
InChIKeyQMYMFIFTIDMOGH-UHFFFAOYSA-N
XLogP7.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid (CID 67021012) is 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(COc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)cc1.
What is the InChIKey of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
The InChIKey is QMYMFIFTIDMOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O3/c1-31(2,30(38)39)24-16-14-22(15-17-24)20-40-25-11-6-10-23(18-25)29-26-12-7-13-27(32(33,34)35)28(26)36-37(29)19-21-8-4-3-5-9-21/h3-18H,19-20H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid?
2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid has a molecular weight of 544.57 g/mol, XLogP of 7.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]methyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67021012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).