6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid

C26H18Cl2F3N5O3 — CID 68534452

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nn(C)c2c1
InChIInChI=1S/C26H18Cl2F3N5O3/c1-13-10-15(7-9-16(13)14-6-8-17-20(11-14)35(2)33-22(17)25(37)38)39-12-21-24(26(29,30)31)32-34-36(21)23-18(27)4-3-5-19(23)28/h3-11H,12H2,1-2H3,(H,37,38)
InChIKeyGDFPYJUTWRDQRK-UHFFFAOYSA-N
MW576.36 g/mol
LogP6.73
Rot. Bonds6

About 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid

6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid (PubChem CID 68534452) has the molecular formula C26H18Cl2F3N5O3 and a molecular weight of 576.36 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid
PubChem CID68534452
Molecular FormulaC26H18Cl2F3N5O3
Molecular Weight576.36 g/mol
Exact Mass575.07
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nn(C)c2c1
InChIInChI=1S/C26H18Cl2F3N5O3/c1-13-10-15(7-9-16(13)14-6-8-17-20(11-14)35(2)33-22(17)25(37)38)39-12-21-24(26(29,30)31)32-34-36(21)23-18(27)4-3-5-19(23)28/h3-11H,12H2,1-2H3,(H,37,38)
InChIKeyGDFPYJUTWRDQRK-UHFFFAOYSA-N
XLogP6.73
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.36
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid (CID 68534452) is 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid is Cc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nn(C)c2c1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid?
The InChIKey is GDFPYJUTWRDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2F3N5O3/c1-13-10-15(7-9-16(13)14-6-8-17-20(11-14)35(2)33-22(17)25(37)38)39-12-21-24(26(29,30)31)32-34-36(21)23-18(27)4-3-5-19(23)28/h3-11H,12H2,1-2H3,(H,37,38).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid has a molecular weight of 576.36 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 68534452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).