3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline

C31H28F3N3O — CID 67023535

IUPAC3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Oc3cccc(N(C)C)c3)cc2)c(C)c1
InChIInChI=1S/C31H28F3N3O/c1-20-11-12-23(21(2)17-20)19-37-30(27-9-6-10-28(29(27)35-37)31(32,33)34)22-13-15-25(16-14-22)38-26-8-5-7-24(18-26)36(3)4/h5-18H,19H2,1-4H3
InChIKeyVGKICUYFFAAIRW-UHFFFAOYSA-N
MW515.58 g/mol
LogP8.25
Rot. Bonds6

About 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline

3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline (PubChem CID 67023535) has the molecular formula C31H28F3N3O and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline.

Molecular Properties

Compound Name3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
PubChem CID67023535
Molecular FormulaC31H28F3N3O
Molecular Weight515.58 g/mol
Exact Mass515.22
IUPAC Name3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Oc3cccc(N(C)C)c3)cc2)c(C)c1
InChIInChI=1S/C31H28F3N3O/c1-20-11-12-23(21(2)17-20)19-37-30(27-9-6-10-28(29(27)35-37)31(32,33)34)22-13-15-25(16-14-22)38-26-8-5-7-24(18-26)36(3)4/h5-18H,19H2,1-4H3
InChIKeyVGKICUYFFAAIRW-UHFFFAOYSA-N
XLogP8.25
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline?
The IUPAC name of 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline (CID 67023535) is 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline.
What is the SMILES notation for 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline?
The canonical SMILES for 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline is Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Oc3cccc(N(C)C)c3)cc2)c(C)c1.
What is the InChIKey of 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline?
The InChIKey is VGKICUYFFAAIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N3O/c1-20-11-12-23(21(2)17-20)19-37-30(27-9-6-10-28(29(27)35-37)31(32,33)34)22-13-15-25(16-14-22)38-26-8-5-7-24(18-26)36(3)4/h5-18H,19H2,1-4H3.
What are the key properties of 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline?
3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline has a molecular weight of 515.58 g/mol, XLogP of 8.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline is sourced from PubChem (CID 67023535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).