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

C28H22Cl2F3N5O3 — CID 24862901

IUPAC6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nn(C(C)C)c2c1
InChIInChI=1S/C28H22Cl2F3N5O3/c1-14(2)37-22-12-16(7-9-19(22)24(35-37)27(39)40)18-10-8-17(11-15(18)3)41-13-23-26(28(31,32)33)34-36-38(23)25-20(29)5-4-6-21(25)30/h4-12,14H,13H2,1-3H3,(H,39,40)
InChIKeyWNJCAUVBQDAAFY-UHFFFAOYSA-N
MW604.42 g/mol
LogP7.78
Rot. Bonds7

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

6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid (PubChem CID 24862901) has the molecular formula C28H22Cl2F3N5O3 and a molecular weight of 604.42 g/mol. Its IUPAC name is 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid
PubChem CID24862901
Molecular FormulaC28H22Cl2F3N5O3
Molecular Weight604.42 g/mol
Exact Mass603.11
IUPAC Name6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid
SMILESCc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nn(C(C)C)c2c1
InChIInChI=1S/C28H22Cl2F3N5O3/c1-14(2)37-22-12-16(7-9-19(22)24(35-37)27(39)40)18-10-8-17(11-15(18)3)41-13-23-26(28(31,32)33)34-36-38(23)25-20(29)5-4-6-21(25)30/h4-12,14H,13H2,1-3H3,(H,39,40)
InChIKeyWNJCAUVBQDAAFY-UHFFFAOYSA-N
XLogP7.78
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.42
LogP ≤ 57.78
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-propan-2-ylindazole-3-carboxylic acid?
The IUPAC name of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid (CID 24862901) is 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid.
What is the SMILES notation for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid?
The canonical SMILES for 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid is Cc1cc(OCc2c(C(F)(F)F)nnn2-c2c(Cl)cccc2Cl)ccc1-c1ccc2c(C(=O)O)nn(C(C)C)c2c1.
What is the InChIKey of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid?
The InChIKey is WNJCAUVBQDAAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F3N5O3/c1-14(2)37-22-12-16(7-9-19(22)24(35-37)27(39)40)18-10-8-17(11-15(18)3)41-13-23-26(28(31,32)33)34-36-38(23)25-20(29)5-4-6-21(25)30/h4-12,14H,13H2,1-3H3,(H,39,40).
What are the key properties of 6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid?
6-[4-[[3-(2,6-dichlorophenyl)-5-(trifluoromethyl)triazol-4-yl]methoxy]-2-methylphenyl]-1-propan-2-ylindazole-3-carboxylic acid has a molecular weight of 604.42 g/mol, XLogP of 7.78, 7 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-propan-2-ylindazole-3-carboxylic acid is sourced from PubChem (CID 24862901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).