5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole

C21H16F3N3O3 — CID 155353353

About 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole

5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole (PubChem CID 155353353) has the molecular formula C21H16F3N3O3 and a molecular weight of 415.37 g/mol. Its IUPAC name is 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
• PubChem CID: 155353353
• Molecular Formula: C21H16F3N3O3
• Molecular Weight: 415.37 g/mol
• Exact Mass: 415.11
• IUPAC Name: 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
• SMILES: Cc1ccc(C2CC(Oc3cncnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H16F3N3O3/c1-13-5-6-14(19-9-20(27-30-19)29-17-10-25-12-26-11-17)7-18(13)28-16-4-2-3-15(8-16)21(22,23)24/h2-8,10-12,19H,9H2,1H3
• InChIKey: KEMQASZIQMVHSN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 65.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?

The IUPAC name of 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole (CID 155353353) is 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole.

What is the SMILES notation for 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?

The canonical SMILES for 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole is Cc1ccc(C2CC(Oc3cncnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1.

What is the InChIKey of 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?

The InChIKey is KEMQASZIQMVHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O3/c1-13-5-6-14(19-9-20(27-30-19)29-17-10-25-12-26-11-17)7-18(13)28-16-4-2-3-15(8-16)21(22,23)24/h2-8,10-12,19H,9H2,1H3.

What are the key properties of 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole?

5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole has a molecular weight of 415.37 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 155353353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).