methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate

C22H14F4N2O3S — CID 67528801

IUPACmethyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc(-c4cscc4C)c(C(F)(F)F)c3)n2)cc1F
InChIInChI=1S/C22H14F4N2O3S/c1-11-9-32-10-16(11)14-5-4-13(7-17(14)22(24,25)26)20-27-19(28-31-20)12-3-6-15(18(23)8-12)21(29)30-2/h3-10H,1-2H3
InChIKeyZOYXTXNBYBLIGZ-UHFFFAOYSA-N
MW462.42 g/mol
LogP6.39
Rot. Bonds4

About methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate

methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate (PubChem CID 67528801) has the molecular formula C22H14F4N2O3S and a molecular weight of 462.42 g/mol. Its IUPAC name is methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
PubChem CID67528801
Molecular FormulaC22H14F4N2O3S
Molecular Weight462.42 g/mol
Exact Mass462.07
IUPAC Namemethyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2noc(-c3ccc(-c4cscc4C)c(C(F)(F)F)c3)n2)cc1F
InChIInChI=1S/C22H14F4N2O3S/c1-11-9-32-10-16(11)14-5-4-13(7-17(14)22(24,25)26)20-27-19(28-31-20)12-3-6-15(18(23)8-12)21(29)30-2/h3-10H,1-2H3
InChIKeyZOYXTXNBYBLIGZ-UHFFFAOYSA-N
XLogP6.39
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.42
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate (CID 67528801) is methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate is COC(=O)c1ccc(-c2noc(-c3ccc(-c4cscc4C)c(C(F)(F)F)c3)n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
The InChIKey is ZOYXTXNBYBLIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F4N2O3S/c1-11-9-32-10-16(11)14-5-4-13(7-17(14)22(24,25)26)20-27-19(28-31-20)12-3-6-15(18(23)8-12)21(29)30-2/h3-10H,1-2H3.
What are the key properties of methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate?
methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate has a molecular weight of 462.42 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[5-[4-(4-methylthiophen-3-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate is sourced from PubChem (CID 67528801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).