ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

C46H34F6N4O4 — CID 87301894

IUPACethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.O=C(O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C24H19F3N2O2.C22H15F3N2O2/c1-2-31-23(30)18-8-4-7-17(13-18)21-11-5-9-19-15-29(28-22(19)21)14-16-6-3-10-20(12-16)24(25,26)27;23-22(24,25)18-8-1-4-14(10-18)12-27-13-17-7-3-9-19(20(17)26-27)15-5-2-6-16(11-15)21(28)29/h3-13,15H,2,14H2,1H3;1-11,13H,12H2,(H,28,29)
InChIKeyDSWBMMBUCLWIOO-UHFFFAOYSA-N
MW820.79 g/mol
LogP11.42
Rot. Bonds9

About ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid

ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (PubChem CID 87301894) has the molecular formula C46H34F6N4O4 and a molecular weight of 820.79 g/mol. Its IUPAC name is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
PubChem CID87301894
Molecular FormulaC46H34F6N4O4
Molecular Weight820.79 g/mol
Exact Mass820.25
IUPAC Nameethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
SMILESCCOC(=O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.O=C(O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1
InChIInChI=1S/C24H19F3N2O2.C22H15F3N2O2/c1-2-31-23(30)18-8-4-7-17(13-18)21-11-5-9-19-15-29(28-22(19)21)14-16-6-3-10-20(12-16)24(25,26)27;23-22(24,25)18-8-1-4-14(10-18)12-27-13-17-7-3-9-19(20(17)26-27)15-5-2-6-16(11-15)21(28)29/h3-13,15H,2,14H2,1H3;1-11,13H,12H2,(H,28,29)
InChIKeyDSWBMMBUCLWIOO-UHFFFAOYSA-N
XLogP11.42
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.79
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoate;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
CID 87302196
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-8-yl]benzoate
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3-[1-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]benzoic acid
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ethyl 3-(2-chloro-1-methylbenzimidazol-4-yl)benzoate;ethyl 3-[1-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylbenzimidazol-4-yl]benzoate
CID 67186769
7-bromo-2-[[3-(trifluoromethyl)phenyl]methyl]indazole
CID 67186508
3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1,3-benzothiazol-4-yl]benzoic acid
CID 68549695
N-(2-cyanoethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzamide;3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid
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ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-4-yl]benzoate;tribromophosphane
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ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl 3-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
CID 67184725
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The IUPAC name of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid (CID 87301894) is ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid.
What is the SMILES notation for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The canonical SMILES for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is CCOC(=O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.O=C(O)c1cccc(-c2cccc3cn(Cc4cccc(C(F)(F)F)c4)nc23)c1.
What is the InChIKey of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
The InChIKey is DSWBMMBUCLWIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2.C22H15F3N2O2/c1-2-31-23(30)18-8-4-7-17(13-18)21-11-5-9-19-15-29(28-22(19)21)14-16-6-3-10-20(12-16)24(25,26)27;23-22(24,25)18-8-1-4-14(10-18)12-27-13-17-7-3-9-19(20(17)26-27)15-5-2-6-16(11-15)21(28)29/h3-13,15H,2,14H2,1H3;1-11,13H,12H2,(H,28,29).
What are the key properties of ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid?
ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid has a molecular weight of 820.79 g/mol, XLogP of 11.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoate;3-[2-[[3-(trifluoromethyl)phenyl]methyl]indazol-7-yl]benzoic acid is sourced from PubChem (CID 87301894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).