[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate

C31H26F3N3O2 — CID 150855777

IUPAC[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(CNc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C31H26F3N3O2/c1-21(38)39-20-24-12-10-22(11-13-24)18-35-26-16-14-25(15-17-26)30-27-8-5-9-28(31(32,33)34)29(27)36-37(30)19-23-6-3-2-4-7-23/h2-17,35H,18-20H2,1H3
InChIKeyKQYZQAQITPXCOF-UHFFFAOYSA-N
MW529.56 g/mol
LogP7.45
Rot. Bonds8

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

[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate (PubChem CID 150855777) has the molecular formula C31H26F3N3O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate
PubChem CID150855777
Molecular FormulaC31H26F3N3O2
Molecular Weight529.56 g/mol
Exact Mass529.20
IUPAC Name[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate
SMILESCC(=O)OCc1ccc(CNc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C31H26F3N3O2/c1-21(38)39-20-24-12-10-22(11-13-24)18-35-26-16-14-25(15-17-26)30-27-8-5-9-28(31(32,33)34)29(27)36-37(30)19-23-6-3-2-4-7-23/h2-17,35H,18-20H2,1H3
InChIKeyKQYZQAQITPXCOF-UHFFFAOYSA-N
XLogP7.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate?
The IUPAC name of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate (CID 150855777) is [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate.
What is the SMILES notation for [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate?
The canonical SMILES for [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate is CC(=O)OCc1ccc(CNc2ccc(-c3c4cccc(C(F)(F)F)c4nn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate?
The InChIKey is KQYZQAQITPXCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c1-21(38)39-20-24-12-10-22(11-13-24)18-35-26-16-14-25(15-17-26)30-27-8-5-9-28(31(32,33)34)29(27)36-37(30)19-23-6-3-2-4-7-23/h2-17,35H,18-20H2,1H3.
What are the key properties of [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate?
[4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate has a molecular weight of 529.56 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[2-benzyl-7-(trifluoromethyl)indazol-3-yl]anilino]methyl]phenyl]methyl acetate is sourced from PubChem (CID 150855777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).