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

C26H22F3N3O6 — CID 16722599

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

2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid (PubChem CID 16722599) has the molecular formula C26H22F3N3O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
• PubChem CID: 16722599
• Molecular Formula: C26H22F3N3O6
• Molecular Weight: 529.47 g/mol
• Exact Mass: 529.15
• IUPAC Name: 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
• SMILES: CC(C)Oc1ncc(-c2nc(COc3cccc(CC(=O)O)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C26H22F3N3O6/c1-15(2)36-25-30-12-18(13-31-25)23-24(17-6-8-19(9-7-17)38-26(27,28)29)37-21(32-23)14-35-20-5-3-4-16(10-20)11-22(33)34/h3-10,12-13,15H,11,14H2,1-2H3,(H,33,34)
• InChIKey: DHRNURYDOYZXRN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid (CID 16722599) is 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid is CC(C)Oc1ncc(-c2nc(COc3cccc(CC(=O)O)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1.

What is the InChIKey of 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid?

The InChIKey is DHRNURYDOYZXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O6/c1-15(2)36-25-30-12-18(13-31-25)23-24(17-6-8-19(9-7-17)38-26(27,28)29)37-21(32-23)14-35-20-5-3-4-16(10-20)11-22(33)34/h3-10,12-13,15H,11,14H2,1-2H3,(H,33,34).

What are the key properties of 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid?

2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid has a molecular weight of 529.47 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 16722599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).