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

C30H23F3N2O2 — CID 11547844

IUPAC2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H23F3N2O2/c31-30(32,33)26-8-4-7-25-28(26)34-35(19-23-5-2-1-3-6-23)29(25)24-15-13-21(14-16-24)17-20-9-11-22(12-10-20)18-27(36)37/h1-16H,17-19H2,(H,36,37)
InChIKeyFWBBNRNVJOQGOU-UHFFFAOYSA-N
MW500.52 g/mol
LogP6.99
Rot. Bonds7

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

2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid (PubChem CID 11547844) has the molecular formula C30H23F3N2O2 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid
PubChem CID11547844
Molecular FormulaC30H23F3N2O2
Molecular Weight500.52 g/mol
Exact Mass500.17
IUPAC Name2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C30H23F3N2O2/c31-30(32,33)26-8-4-7-25-28(26)34-35(19-23-5-2-1-3-6-23)29(25)24-15-13-21(14-16-24)17-20-9-11-22(12-10-20)18-27(36)37/h1-16H,17-19H2,(H,36,37)
InChIKeyFWBBNRNVJOQGOU-UHFFFAOYSA-N
XLogP6.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid (CID 11547844) is 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid is O=C(O)Cc1ccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid?
The InChIKey is FWBBNRNVJOQGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N2O2/c31-30(32,33)26-8-4-7-25-28(26)34-35(19-23-5-2-1-3-6-23)29(25)24-15-13-21(14-16-24)17-20-9-11-22(12-10-20)18-27(36)37/h1-16H,17-19H2,(H,36,37).
What are the key properties of 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid?
2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid has a molecular weight of 500.52 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]phenyl]acetic acid is sourced from PubChem (CID 11547844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).