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

C29H21F3N2O2 — CID 11569338

IUPAC4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)25-8-4-7-24-26(25)33-34(18-21-5-2-1-3-6-21)27(24)22-13-9-19(10-14-22)17-20-11-15-23(16-12-20)28(35)36/h1-16H,17-18H2,(H,35,36)
InChIKeyAUXXKNNVADXMSS-UHFFFAOYSA-N
MW486.49 g/mol
LogP7.06
Rot. Bonds6

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

4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid (PubChem CID 11569338) has the molecular formula C29H21F3N2O2 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid
PubChem CID11569338
Molecular FormulaC29H21F3N2O2
Molecular Weight486.49 g/mol
Exact Mass486.16
IUPAC Name4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C29H21F3N2O2/c30-29(31,32)25-8-4-7-24-26(25)33-34(18-21-5-2-1-3-6-21)27(24)22-13-9-19(10-14-22)17-20-11-15-23(16-12-20)28(35)36/h1-16H,17-18H2,(H,35,36)
InChIKeyAUXXKNNVADXMSS-UHFFFAOYSA-N
XLogP7.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid?
The IUPAC name of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid (CID 11569338) is 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid is O=C(O)c1ccc(Cc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid?
The InChIKey is AUXXKNNVADXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N2O2/c30-29(31,32)25-8-4-7-24-26(25)33-34(18-21-5-2-1-3-6-21)27(24)22-13-9-19(10-14-22)17-20-11-15-23(16-12-20)28(35)36/h1-16H,17-18H2,(H,35,36).
What are the key properties of 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid?
4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid has a molecular weight of 486.49 g/mol, XLogP of 7.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 11569338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).