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

C31H25F3N2O3 — CID 67021135

IUPAC2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(Oc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)c1
InChIInChI=1S/C31H25F3N2O3/c1-30(2,29(37)38)22-12-7-14-24(18-22)39-23-13-6-11-21(17-23)28-25-15-8-16-26(31(32,33)34)27(25)35-36(28)19-20-9-4-3-5-10-20/h3-18H,19H2,1-2H3,(H,37,38)
InChIKeyWTWXFMLHCWMXNF-UHFFFAOYSA-N
MW530.55 g/mol
LogP7.92
Rot. Bonds7

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

2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid (PubChem CID 67021135) has the molecular formula C31H25F3N2O3 and a molecular weight of 530.55 g/mol. Its IUPAC name is 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid
PubChem CID67021135
Molecular FormulaC31H25F3N2O3
Molecular Weight530.55 g/mol
Exact Mass530.18
IUPAC Name2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cccc(Oc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)c1
InChIInChI=1S/C31H25F3N2O3/c1-30(2,29(37)38)22-12-7-14-24(18-22)39-23-13-6-11-21(17-23)28-25-15-8-16-26(31(32,33)34)27(25)35-36(28)19-20-9-4-3-5-10-20/h3-18H,19H2,1-2H3,(H,37,38)
InChIKeyWTWXFMLHCWMXNF-UHFFFAOYSA-N
XLogP7.92
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]propan-2-ol
CID 67021544
2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021169
2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole
CID 87239340
2-benzyl-3-[3-(naphthalen-1-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021402
2-benzyl-3-naphthalen-2-yl-7-(trifluoromethyl)indazole
CID 68816801
2-benzyl-3-[3-(naphthalen-2-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021220
3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline
CID 11690805
2-benzyl-3-(3,4-difluorophenyl)-7-(trifluoromethyl)indazole
CID 67021206
3-(3-chlorophenyl)-2-[(3-methoxyphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021143
2-[(4-methylphenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 67021408
2-benzyl-3-[4-[(3-methoxyphenyl)methyl]phenyl]-7-(trifluoromethyl)indazole
CID 151243420
2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid
CID 11547844

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid (CID 67021135) is 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(Oc2cccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)c2)c1.
What is the InChIKey of 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid?
The InChIKey is WTWXFMLHCWMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O3/c1-30(2,29(37)38)22-12-7-14-24(18-22)39-23-13-6-11-21(17-23)28-25-15-8-16-26(31(32,33)34)27(25)35-36(28)19-20-9-4-3-5-10-20/h3-18H,19H2,1-2H3,(H,37,38).
What are the key properties of 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid?
2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 530.55 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67021135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).