2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole

C30H25F3N2O — CID 67021463

IUPAC2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C30H25F3N2O/c1-20-14-15-24(21(2)16-20)18-35-29(26-12-7-13-27(28(26)34-35)30(31,32)33)23-10-6-11-25(17-23)36-19-22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3
InChIKeyJSIDHRSPUDALKJ-UHFFFAOYSA-N
MW486.54 g/mol
LogP7.97
Rot. Bonds6

About 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole

2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole (PubChem CID 67021463) has the molecular formula C30H25F3N2O and a molecular weight of 486.54 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
PubChem CID67021463
Molecular FormulaC30H25F3N2O
Molecular Weight486.54 g/mol
Exact Mass486.19
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole
SMILESCc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3ccccc3)c2)c(C)c1
InChIInChI=1S/C30H25F3N2O/c1-20-14-15-24(21(2)16-20)18-35-29(26-12-7-13-27(28(26)34-35)30(31,32)33)23-10-6-11-25(17-23)36-19-22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3
InChIKeyJSIDHRSPUDALKJ-UHFFFAOYSA-N
XLogP7.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2,5-dimethylphenyl)methoxy]phenyl]-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021514
2-benzyl-3-[3-(naphthalen-1-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021402
2-benzyl-3-[3-(naphthalen-2-ylmethoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021220
3-(4-chlorophenyl)-2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazole
CID 67021290
3-[3-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]phenyl]-2-[(4-chloro-2-fluorophenyl)methyl]-7-(trifluoromethyl)indazole
CID 87239321
2-[(4-chloro-2-fluorophenyl)methyl]-3-[3-[(2-fluoro-3-methylphenyl)methoxy]phenyl]-7-(trifluoromethyl)indazole
CID 87240485
2-[(2,4-dimethylphenyl)methyl]-3-pyridin-2-yl-7-(trifluoromethyl)indazole
CID 67021265
3-[4-[2-[(2,4-dimethylphenyl)methyl]-7-(trifluoromethyl)indazol-3-yl]phenoxy]-N,N-dimethylaniline
CID 67023535
2-[(4-methylphenyl)methyl]-3-phenyl-7-(trifluoromethyl)indazole
CID 67021408
2-benzyl-3-naphthalen-2-yl-7-(trifluoromethyl)indazole
CID 68816801
2-benzyl-3-[3-(2-tert-butylphenoxy)phenyl]-7-(trifluoromethyl)indazole
CID 67021169
2-benzyl-3-[3-[2-(trifluoromethoxy)phenoxy]phenyl]-7-(trifluoromethyl)indazole
CID 87239340

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole (CID 67021463) is 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole is Cc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2cccc(OCc3ccccc3)c2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
The InChIKey is JSIDHRSPUDALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O/c1-20-14-15-24(21(2)16-20)18-35-29(26-12-7-13-27(28(26)34-35)30(31,32)33)23-10-6-11-25(17-23)36-19-22-8-4-3-5-9-22/h3-17H,18-19H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole?
2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole has a molecular weight of 486.54 g/mol, XLogP of 7.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-3-(3-phenylmethoxyphenyl)-7-(trifluoromethyl)indazole is sourced from PubChem (CID 67021463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).