2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid

C28H26F3N3O7 — CID 16722652

IUPAC2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(COc3ccc(OC(C)(C)C(=O)O)cc3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C28H26F3N3O7/c1-16(2)38-26-32-13-18(14-33-26)23-24(17-5-7-21(8-6-17)41-28(29,30)31)39-22(34-23)15-37-19-9-11-20(12-10-19)40-27(3,4)25(35)36/h5-14,16H,15H2,1-4H3,(H,35,36)
InChIKeyTVYAHSSXKRSLKK-UHFFFAOYSA-N
MW573.52 g/mol
LogP6.31
Rot. Bonds11

About 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid

2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid (PubChem CID 16722652) has the molecular formula C28H26F3N3O7 and a molecular weight of 573.52 g/mol. Its IUPAC name is 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
PubChem CID16722652
Molecular FormulaC28H26F3N3O7
Molecular Weight573.52 g/mol
Exact Mass573.17
IUPAC Name2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
SMILESCC(C)Oc1ncc(-c2nc(COc3ccc(OC(C)(C)C(=O)O)cc3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
InChIInChI=1S/C28H26F3N3O7/c1-16(2)38-26-32-13-18(14-33-26)23-24(17-5-7-21(8-6-17)41-28(29,30)31)39-22(34-23)15-37-19-9-11-20(12-10-19)40-27(3,4)25(35)36/h5-14,16H,15H2,1-4H3,(H,35,36)
InChIKeyTVYAHSSXKRSLKK-UHFFFAOYSA-N
XLogP6.31
TPSA126.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[3-methyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid
CID 16722425
2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
CID 16722599
2-[2,5-dimethyl-4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methylsulfanyl]phenoxy]-2-methylpropanoic acid
CID 16722489
2-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
CID 16722545
3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid
CID 16722367
2-[2-methyl-4-[[4-[4-[methyl(propan-2-yl)carbamoyl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
CID 44627948
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-methyl-2-[4-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methoxy]phenoxy]propanoic acid
CID 10112970
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)ethyl]phenoxy]-2-methylpropanoic acid
CID 10094051
2-[2-methyl-4-[[4-[4-(2-methylpropoxy)phenyl]-5-(4-phenylphenyl)-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
CID 58990344
2-[4-[2-[5-(4-fluorophenyl)pyrimidin-2-yl]oxyethyl]phenoxy]-2-methylpropanoic acid
CID 24754074
2-methyl-2-[4-[[3-(4-phenylphenyl)-1,2-oxazol-5-yl]methoxy]phenoxy]propanoic acid
CID 11502852

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid (CID 16722652) is 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid is CC(C)Oc1ncc(-c2nc(COc3ccc(OC(C)(C)C(=O)O)cc3)oc2-c2ccc(OC(F)(F)F)cc2)cn1.
What is the InChIKey of 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
The InChIKey is TVYAHSSXKRSLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O7/c1-16(2)38-26-32-13-18(14-33-26)23-24(17-5-7-21(8-6-17)41-28(29,30)31)39-22(34-23)15-37-19-9-11-20(12-10-19)40-27(3,4)25(35)36/h5-14,16H,15H2,1-4H3,(H,35,36).
What are the key properties of 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid?
2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid has a molecular weight of 573.52 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]propanoic acid is sourced from PubChem (CID 16722652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).