4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline

C27H20F3N3 — CID 11546738

IUPAC4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline
SMILESFC(F)(F)c1cccc2c(-c3ccc(Nc4ccccc4)cc3)n(Cc3ccccc3)nc12
InChIInChI=1S/C27H20F3N3/c28-27(29,30)24-13-7-12-23-25(24)32-33(18-19-8-3-1-4-9-19)26(23)20-14-16-22(17-15-20)31-21-10-5-2-6-11-21/h1-17,31H,18H2
InChIKeyHBQINPWHUKUAQO-UHFFFAOYSA-N
MW443.47 g/mol
LogP7.51
Rot. Bonds5

About 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline

4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline (PubChem CID 11546738) has the molecular formula C27H20F3N3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline.

Molecular Properties

Compound Name4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline
PubChem CID11546738
Molecular FormulaC27H20F3N3
Molecular Weight443.47 g/mol
Exact Mass443.16
IUPAC Name4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline
SMILESFC(F)(F)c1cccc2c(-c3ccc(Nc4ccccc4)cc3)n(Cc3ccccc3)nc12
InChIInChI=1S/C27H20F3N3/c28-27(29,30)24-13-7-12-23-25(24)32-33(18-19-8-3-1-4-9-19)26(23)20-14-16-22(17-15-20)31-21-10-5-2-6-11-21/h1-17,31H,18H2
InChIKeyHBQINPWHUKUAQO-UHFFFAOYSA-N
XLogP7.51
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline?
The IUPAC name of 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline (CID 11546738) is 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline.
What is the SMILES notation for 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline?
The canonical SMILES for 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline is FC(F)(F)c1cccc2c(-c3ccc(Nc4ccccc4)cc3)n(Cc3ccccc3)nc12.
What is the InChIKey of 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline?
The InChIKey is HBQINPWHUKUAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3/c28-27(29,30)24-13-7-12-23-25(24)32-33(18-19-8-3-1-4-9-19)26(23)20-14-16-22(17-15-20)31-21-10-5-2-6-11-21/h1-17,31H,18H2.
What are the key properties of 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline?
4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline has a molecular weight of 443.47 g/mol, XLogP of 7.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]-N-phenylaniline is sourced from PubChem (CID 11546738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).