2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole

C28H21F3N2O — CID 11503498

IUPAC2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCc4ccccc4)c3)n(Cc3ccccc3)nc12
InChIInChI=1S/C28H21F3N2O/c29-28(30,31)25-16-8-15-24-26(25)32-33(18-20-9-3-1-4-10-20)27(24)22-13-7-14-23(17-22)34-19-21-11-5-2-6-12-21/h1-17H,18-19H2
InChIKeyMPWZQDCDKCBIEM-UHFFFAOYSA-N
MW458.48 g/mol
LogP7.35
Rot. Bonds6

About 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole

2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole (PubChem CID 11503498) has the molecular formula C28H21F3N2O and a molecular weight of 458.48 g/mol. Its IUPAC name is 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
PubChem CID11503498
Molecular FormulaC28H21F3N2O
Molecular Weight458.48 g/mol
Exact Mass458.16
IUPAC Name2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
SMILESFC(F)(F)c1cccc2c(-c3cccc(OCc4ccccc4)c3)n(Cc3ccccc3)nc12
InChIInChI=1S/C28H21F3N2O/c29-28(30,31)25-16-8-15-24-26(25)32-33(18-20-9-3-1-4-10-20)27(24)22-13-7-14-23(17-22)34-19-21-11-5-2-6-12-21/h1-17H,18-19H2
InChIKeyMPWZQDCDKCBIEM-UHFFFAOYSA-N
XLogP7.35
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.48
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole (CID 11503498) is 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole is FC(F)(F)c1cccc2c(-c3cccc(OCc4ccccc4)c3)n(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
The InChIKey is MPWZQDCDKCBIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O/c29-28(30,31)25-16-8-15-24-26(25)32-33(18-20-9-3-1-4-10-20)27(24)22-13-7-14-23(17-22)34-19-21-11-5-2-6-12-21/h1-17H,18-19H2.
What are the key properties of 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole has a molecular weight of 458.48 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 11503498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).