3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole

C32H29F3N2O — CID 67021514

IUPAC3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3cc(C)ccc3C)c2)c(C)c1
InChIInChI=1S/C32H29F3N2O/c1-20-12-14-25(23(4)15-20)18-37-31(28-9-6-10-29(30(28)36-37)32(33,34)35)24-7-5-8-27(17-24)38-19-26-16-21(2)11-13-22(26)3/h5-17H,18-19H2,1-4H3
InChIKeyNWUMFXGPWIQZNO-UHFFFAOYSA-N
MW514.59 g/mol
LogP8.58
Rot. Bonds6

About 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole

3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole (PubChem CID 67021514) has the molecular formula C32H29F3N2O and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
PubChem CID67021514
Molecular FormulaC32H29F3N2O
Molecular Weight514.59 g/mol
Exact Mass514.22
IUPAC Name3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3cc(C)ccc3C)c2)c(C)c1
InChIInChI=1S/C32H29F3N2O/c1-20-12-14-25(23(4)15-20)18-37-31(28-9-6-10-29(30(28)36-37)32(33,34)35)24-7-5-8-27(17-24)38-19-26-16-21(2)11-13-22(26)3/h5-17H,18-19H2,1-4H3
InChIKeyNWUMFXGPWIQZNO-UHFFFAOYSA-N
XLogP8.58
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole?
The IUPAC name of 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole (CID 67021514) is 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole.
What is the SMILES notation for 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole?
The canonical SMILES for 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole is Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3cc(C)ccc3C)c2)c(C)c1.
What is the InChIKey of 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole?
The InChIKey is NWUMFXGPWIQZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N2O/c1-20-12-14-25(23(4)15-20)18-37-31(28-9-6-10-29(30(28)36-37)32(33,34)35)24-7-5-8-27(17-24)38-19-26-16-21(2)11-13-22(26)3/h5-17H,18-19H2,1-4H3.
What are the key properties of 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole?
3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole has a molecular weight of 514.59 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).