2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

C28H25F3N4O7 — CID 44627529

IUPAC2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C28H25F3N4O7/c1-17-12-21(6-7-22(17)40-16-24(36)37)39-15-23-34-25(19-13-32-27(33-14-19)35-8-10-38-11-9-35)26(41-23)18-2-4-20(5-3-18)42-28(29,30)31/h2-7,12-14H,8-11,15-16H2,1H3,(H,36,37)
InChIKeyARDLYEQBIROAPF-UHFFFAOYSA-N
MW586.52 g/mol
LogP4.88
Rot. Bonds10

About 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid

2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (PubChem CID 44627529) has the molecular formula C28H25F3N4O7 and a molecular weight of 586.52 g/mol. Its IUPAC name is 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
PubChem CID44627529
Molecular FormulaC28H25F3N4O7
Molecular Weight586.52 g/mol
Exact Mass586.17
IUPAC Name2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O
InChIInChI=1S/C28H25F3N4O7/c1-17-12-21(6-7-22(17)40-16-24(36)37)39-15-23-34-25(19-13-32-27(33-14-19)35-8-10-38-11-9-35)26(41-23)18-2-4-20(5-3-18)42-28(29,30)31/h2-7,12-14H,8-11,15-16H2,1H3,(H,36,37)
InChIKeyARDLYEQBIROAPF-UHFFFAOYSA-N
XLogP4.88
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid (CID 44627529) is 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is Cc1cc(OCc2nc(-c3cnc(N4CCOCC4)nc3)c(-c3ccc(OC(F)(F)F)cc3)o2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
The InChIKey is ARDLYEQBIROAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O7/c1-17-12-21(6-7-22(17)40-16-24(36)37)39-15-23-34-25(19-13-32-27(33-14-19)35-8-10-38-11-9-35)26(41-23)18-2-4-20(5-3-18)42-28(29,30)31/h2-7,12-14H,8-11,15-16H2,1H3,(H,36,37).
What are the key properties of 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid?
2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid has a molecular weight of 586.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[4-(2-morpholin-4-ylpyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 44627529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).