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

C20H14F3N3O3 — CID 89483706

IUPAC3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
SMILESCOc1ccccc1-c1noc2c(-c3cncnc3OCC(F)(F)F)cccc12
InChIInChI=1S/C20H14F3N3O3/c1-27-16-8-3-2-5-13(16)17-14-7-4-6-12(18(14)29-26-17)15-9-24-11-25-19(15)28-10-20(21,22)23/h2-9,11H,10H2,1H3
InChIKeyYOZUJCDUXJCHQL-UHFFFAOYSA-N
MW401.34 g/mol
LogP4.90
Rot. Bonds5

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

3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole (PubChem CID 89483706) has the molecular formula C20H14F3N3O3 and a molecular weight of 401.34 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
PubChem CID89483706
Molecular FormulaC20H14F3N3O3
Molecular Weight401.34 g/mol
Exact Mass401.10
IUPAC Name3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole
SMILESCOc1ccccc1-c1noc2c(-c3cncnc3OCC(F)(F)F)cccc12
InChIInChI=1S/C20H14F3N3O3/c1-27-16-8-3-2-5-13(16)17-14-7-4-6-12(18(14)29-26-17)15-9-24-11-25-19(15)28-10-20(21,22)23/h2-9,11H,10H2,1H3
InChIKeyYOZUJCDUXJCHQL-UHFFFAOYSA-N
XLogP4.90
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.34
LogP ≤ 54.90
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
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 10005243
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
ethyl (3R,4S)-4-[[4-[(5-phenyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidine-3-carboxylate
CID 59026439
2-[2-[Methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile
CID 71176273

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The IUPAC name of 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole (CID 89483706) is 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole.
What is the SMILES notation for 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The canonical SMILES for 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole is COc1ccccc1-c1noc2c(-c3cncnc3OCC(F)(F)F)cccc12.
What is the InChIKey of 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
The InChIKey is YOZUJCDUXJCHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3/c1-27-16-8-3-2-5-13(16)17-14-7-4-6-12(18(14)29-26-17)15-9-24-11-25-19(15)28-10-20(21,22)23/h2-9,11H,10H2,1H3.
What are the key properties of 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole?
3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole has a molecular weight of 401.34 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-7-[4-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]-1,2-benzoxazole is sourced from PubChem (CID 89483706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).