3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole

C20H13F4N3O3 — CID 89479157

IUPAC3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
SMILESCOc1cc(F)ccc1-c1noc2c(-c3cncnc3OCC(F)(F)F)cccc12
InChIInChI=1S/C20H13F4N3O3/c1-28-16-7-11(21)5-6-13(16)17-14-4-2-3-12(18(14)30-27-17)15-8-25-10-26-19(15)29-9-20(22,23)24/h2-8,10H,9H2,1H3
InChIKeyXBIKJWVXKXCRQB-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.04
Rot. Bonds5

About 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole

3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole (PubChem CID 89479157) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
PubChem CID89479157
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC Name3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
SMILESCOc1cc(F)ccc1-c1noc2c(-c3cncnc3OCC(F)(F)F)cccc12
InChIInChI=1S/C20H13F4N3O3/c1-28-16-7-11(21)5-6-13(16)17-14-4-2-3-12(18(14)30-27-17)15-8-25-10-26-19(15)29-9-20(22,23)24/h2-8,10H,9H2,1H3
InChIKeyXBIKJWVXKXCRQB-UHFFFAOYSA-N
XLogP5.04
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 ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrimidin-5-yl)acetic acid
CID 11576047
7-(4-Methylpyrimidin-5-yl)-3-phenyl-1,2-benzoxazole
CID 71544263
3-Pyrazin-2-yl-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
CID 71544319
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
CID 134149984
N'-(2-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11235951
2-[Methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylic acid
CID 11619013
Methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate
CID 58688762
5-(isocyanomethyl)-N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]pyrimidin-2-amine
CID 58688793
[2-[Methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]methanol
CID 58688826
2-[2-[Methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile
CID 71176273
7-[4-(2-Fluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
CID 89478567
7-(4-Cyclopropylpyrimidin-5-yl)-3-(4-fluorophenyl)-1,2-benzoxazole
CID 89478638

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The IUPAC name of 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole (CID 89479157) is 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The canonical SMILES for 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole is COc1cc(F)ccc1-c1noc2c(-c3cncnc3OCC(F)(F)F)cccc12.
What is the InChIKey of 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The InChIKey is XBIKJWVXKXCRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-28-16-7-11(21)5-6-13(16)17-14-4-2-3-12(18(14)30-27-17)15-8-25-10-26-19(15)29-9-20(22,23)24/h2-8,10H,9H2,1H3.
What are the key properties of 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole has a molecular weight of 419.33 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole is sourced from PubChem (CID 89479157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).