ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate

C26H23F3N2O3S — CID 90794955

IUPACethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC(c2cccc(C(F)(F)F)c2)c2ccc3cn[nH]c3c2)cc1C
InChIInChI=1S/C26H23F3N2O3S/c1-3-33-24(32)15-34-23-10-9-21(11-16(23)2)35-25(17-5-4-6-20(12-17)26(27,28)29)18-7-8-19-14-30-31-22(19)13-18/h4-14,25H,3,15H2,1-2H3,(H,30,31)
InChIKeyCINKULMDABMLTF-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.71
Rot. Bonds8

About ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate

ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate (PubChem CID 90794955) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate
PubChem CID90794955
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Nameethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate
SMILESCCOC(=O)COc1ccc(SC(c2cccc(C(F)(F)F)c2)c2ccc3cn[nH]c3c2)cc1C
InChIInChI=1S/C26H23F3N2O3S/c1-3-33-24(32)15-34-23-10-9-21(11-16(23)2)35-25(17-5-4-6-20(12-17)26(27,28)29)18-7-8-19-14-30-31-22(19)13-18/h4-14,25H,3,15H2,1-2H3,(H,30,31)
InChIKeyCINKULMDABMLTF-UHFFFAOYSA-N
XLogP6.71
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate with MolForge

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Related Compounds

2-[4-[1H-indazol-7-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetic acid
CID 91467452
ethyl 2-[4-[(2,4-difluorophenyl)-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]sulfanyl-2-methylphenoxy]acetate
CID 11995992
2-[2-methyl-4-[[4-methyl-3-(trifluoromethyl)phenyl]-(2H-triazol-4-yl)methyl]sulfanylphenoxy]acetic acid
CID 91486219
ethyl 2-[4-[(2S)-2-ethoxy-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001940
ethyl 2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetate
CID 11525877
prop-2-enyl 2-[2-methyl-4-[2-phenyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]sulfanylphenoxy]acetate
CID 24990051
ethyl 2-[2-methyl-4-[(Z)-3-phenyl-2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enyl]sulfanylphenoxy]acetate
CID 67374887
ethyl 2-[2-methyl-4-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetate
CID 46839120
ethyl 2-[4-[2-chloro-4-[[4-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-2-methylphenoxy]acetate
CID 20768114
ethyl 2-[4-[2-(2-methoxy-2-oxoethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanyl-2-methylphenoxy]acetate
CID 59001936
ethyl 2-[2-methyl-4-[2-(methylsulfanylmethoxy)-3-[4-(trifluoromethyl)phenoxy]propyl]sulfanylphenoxy]acetate
CID 59001946
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate (CID 90794955) is ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate is CCOC(=O)COc1ccc(SC(c2cccc(C(F)(F)F)c2)c2ccc3cn[nH]c3c2)cc1C.
What is the InChIKey of ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate?
The InChIKey is CINKULMDABMLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-3-33-24(32)15-34-23-10-9-21(11-16(23)2)35-25(17-5-4-6-20(12-17)26(27,28)29)18-7-8-19-14-30-31-22(19)13-18/h4-14,25H,3,15H2,1-2H3,(H,30,31).
What are the key properties of ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate?
ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate has a molecular weight of 500.54 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[1H-indazol-6-yl-[3-(trifluoromethyl)phenyl]methyl]sulfanyl-2-methylphenoxy]acetate is sourced from PubChem (CID 90794955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).