2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

C25H20F3N3O7 — CID 44627416

IUPAC2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H20F3N3O7/c1-14-9-18(7-8-19(14)36-13-21(32)33)35-12-20-31-22(16-10-29-24(34-2)30-11-16)23(37-20)15-3-5-17(6-4-15)38-25(26,27)28/h3-11H,12-13H2,1-2H3,(H,32,33)
InChIKeyFRMOAOHWBMJQKP-UHFFFAOYSA-N
MW531.44 g/mol
LogP5.06
Rot. Bonds10

About 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid

2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (PubChem CID 44627416) has the molecular formula C25H20F3N3O7 and a molecular weight of 531.44 g/mol. Its IUPAC name is 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
PubChem CID44627416
Molecular FormulaC25H20F3N3O7
Molecular Weight531.44 g/mol
Exact Mass531.13
IUPAC Name2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid
SMILESCOc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C25H20F3N3O7/c1-14-9-18(7-8-19(14)36-13-21(32)33)35-12-20-31-22(16-10-29-24(34-2)30-11-16)23(37-20)15-3-5-17(6-4-15)38-25(26,27)28/h3-11H,12-13H2,1-2H3,(H,32,33)
InChIKeyFRMOAOHWBMJQKP-UHFFFAOYSA-N
XLogP5.06
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid (CID 44627416) is 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is COc1ncc(-c2nc(COc3ccc(OCC(=O)O)c(C)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
The InChIKey is FRMOAOHWBMJQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O7/c1-14-9-18(7-8-19(14)36-13-21(32)33)35-12-20-31-22(16-10-29-24(34-2)30-11-16)23(37-20)15-3-5-17(6-4-15)38-25(26,27)28/h3-11H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid?
2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid has a molecular weight of 531.44 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(2-methoxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 44627416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).