methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate

C27H17ClF3N3O4 — CID 90039224

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncc(C)o4)ccc23)cc1
InChIInChI=1S/C27H17ClF3N3O4/c1-14-13-32-24(38-14)17-10-11-18-21(12-17)34(25(35)22-19(27(29,30)31)4-3-5-20(22)28)33-23(18)15-6-8-16(9-7-15)26(36)37-2/h3-13H,1-2H3
InChIKeyHIGKAMVWXLYENC-UHFFFAOYSA-N
MW539.90 g/mol
LogP6.81
Rot. Bonds4

About methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate (PubChem CID 90039224) has the molecular formula C27H17ClF3N3O4 and a molecular weight of 539.90 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
PubChem CID90039224
Molecular FormulaC27H17ClF3N3O4
Molecular Weight539.90 g/mol
Exact Mass539.09
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncc(C)o4)ccc23)cc1
InChIInChI=1S/C27H17ClF3N3O4/c1-14-13-32-24(38-14)17-10-11-18-21(12-17)34(25(35)22-19(27(29,30)31)4-3-5-20(22)28)33-23(18)15-6-8-16(9-7-15)26(36)37-2/h3-13H,1-2H3
InChIKeyHIGKAMVWXLYENC-UHFFFAOYSA-N
XLogP6.81
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.90
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate (CID 90039224) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncc(C)o4)ccc23)cc1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
The InChIKey is HIGKAMVWXLYENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF3N3O4/c1-14-13-32-24(38-14)17-10-11-18-21(12-17)34(25(35)22-19(27(29,30)31)4-3-5-20(22)28)33-23(18)15-6-8-16(9-7-15)26(36)37-2/h3-13H,1-2H3.
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate has a molecular weight of 539.90 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate is sourced from PubChem (CID 90039224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).