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

C21H16F3N3O3 — CID 155353353

IUPAC5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2CC(Oc3cncnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=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
InChIKeyKEMQASZIQMVHSN-UHFFFAOYSA-N
MW415.37 g/mol
LogP5.45
Rot. Bonds4

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 Name5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
PubChem CID155353353
Molecular FormulaC21H16F3N3O3
Molecular Weight415.37 g/mol
Exact Mass415.11
IUPAC Name5-[4-methyl-3-[3-(trifluoromethyl)phenoxy]phenyl]-3-pyrimidin-5-yloxy-4,5-dihydro-1,2-oxazole
SMILESCc1ccc(C2CC(Oc3cncnc3)=NO2)cc1Oc1cccc(C(F)(F)F)c1
InChIInChI=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
InChIKeyKEMQASZIQMVHSN-UHFFFAOYSA-N
XLogP5.45
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.37
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).