5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C20H13F4N3O3 — CID 118161920

IUPAC5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12
InChIInChI=1S/C20H13F4N3O3/c1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17/h2-9H,10H2,1H3
InChIKeyYYWYFBVXVIQTQT-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.03
Rot. Bonds5

About 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161920) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161920
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC Name5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCOc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12
InChIInChI=1S/C20H13F4N3O3/c1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17/h2-9H,10H2,1H3
InChIKeyYYWYFBVXVIQTQT-UHFFFAOYSA-N
XLogP5.03
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.33
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole with MolForge

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

Launch Full Analysis

Related Compounds

CID 89478950
CID 89478950
CID 89480540
CID 89480540
CID 91810350
CID 91810350
CID 118161840
CID 118161840
CID 118161847
CID 118161847
CID 118161861
CID 118161861
CID 118161883
CID 118161883
CID 118161889
CID 118161889
CID 118161891
CID 118161891
CID 118161892
CID 118161892
CID 118161893
CID 118161893
CID 118161898
CID 118161898

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161920) is 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is COc1cc(-c2ccc(C(F)(F)F)cc2F)cc2c(OCc3ncccn3)noc12.
What is the InChIKey of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is YYWYFBVXVIQTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-28-16-8-11(13-4-3-12(9-15(13)21)20(22,23)24)7-14-18(16)30-27-19(14)29-10-17-25-5-2-6-26-17/h2-9H,10H2,1H3.
What are the key properties of 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 419.33 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-(trifluoromethyl)phenyl]-7-methoxy-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).