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

C29H26F3N3O6 — CID 16722545

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

2-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid (PubChem CID 16722545) has the molecular formula C29H26F3N3O6 and a molecular weight of 569.54 g/mol. Its IUPAC name is 2-[2-cyclopropyl-5-[[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-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]acetic acid
• PubChem CID: 16722545
• Molecular Formula: C29H26F3N3O6
• Molecular Weight: 569.54 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[2-cyclopropyl-5-[[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(COc3ccc(C4CC4)c(CC(=O)O)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C29H26F3N3O6/c1-16(2)39-28-33-13-20(14-34-28)26-27(18-5-7-21(8-6-18)41-29(30,31)32)40-24(35-26)15-38-22-9-10-23(17-3-4-17)19(11-22)12-25(36)37/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3,(H,36,37)
• InChIKey: XMPMAOFGHRJPPU-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.54
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclopropyl-5-[[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-[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) is 2-[2-cyclopropyl-5-[[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-[2-cyclopropyl-5-[[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-[2-cyclopropyl-5-[[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(COc3ccc(C4CC4)c(CC(=O)O)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1.

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

The InChIKey is XMPMAOFGHRJPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O6/c1-16(2)39-28-33-13-20(14-34-28)26-27(18-5-7-21(8-6-18)41-29(30,31)32)40-24(35-26)15-38-22-9-10-23(17-3-4-17)19(11-22)12-25(36)37/h5-11,13-14,16-17H,3-4,12,15H2,1-2H3,(H,36,37).

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

2-[2-cyclopropyl-5-[[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 569.54 g/mol, XLogP of 6.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-cyclopropyl-5-[[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 16722545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).