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

C30H28F3N3O6 — CID 16722367

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

3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 16722367) has the molecular formula C30H28F3N3O6 and a molecular weight of 583.56 g/mol. Its IUPAC name is 3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 16722367
• Molecular Formula: C30H28F3N3O6
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.19
• IUPAC Name: 3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid
• SMILES: CC(C)Oc1ncc(-c2nc(COc3ccc(C4CC4)c(CCC(=O)O)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1
• InChI: InChI=1S/C30H28F3N3O6/c1-17(2)40-29-34-14-21(15-35-29)27-28(19-5-8-22(9-6-19)42-30(31,32)33)41-25(36-27)16-39-23-10-11-24(18-3-4-18)20(13-23)7-12-26(37)38/h5-6,8-11,13-15,17-18H,3-4,7,12,16H2,1-2H3,(H,37,38)
• InChIKey: PSUODDPUJGAECM-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 116.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

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

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

The canonical SMILES for 3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid is CC(C)Oc1ncc(-c2nc(COc3ccc(C4CC4)c(CCC(=O)O)c3)oc2-c2ccc(OC(F)(F)F)cc2)cn1.

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

The InChIKey is PSUODDPUJGAECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O6/c1-17(2)40-29-34-14-21(15-35-29)27-28(19-5-8-22(9-6-19)42-30(31,32)33)41-25(36-27)16-39-23-10-11-24(18-3-4-18)20(13-23)7-12-26(37)38/h5-6,8-11,13-15,17-18H,3-4,7,12,16H2,1-2H3,(H,37,38).

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

3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 583.56 g/mol, XLogP of 6.96, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-cyclopropyl-5-[[4-(2-propan-2-yloxypyrimidin-5-yl)-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 16722367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).