6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

C20H13F4N3O3 — CID 118161883

IUPAC6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1cc(-c2cc3c(OCc4ncccn4)noc3cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C20H13F4N3O3/c1-11-7-12(3-4-16(11)29-20(22,23)24)13-8-14-17(9-15(13)21)30-27-19(14)28-10-18-25-5-2-6-26-18/h2-9H,10H2,1H3
InChIKeyCTWXQNRREUWQJR-UHFFFAOYSA-N
MW419.33 g/mol
LogP5.21
Rot. Bonds5

About 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole

6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (PubChem CID 118161883) has the molecular formula C20H13F4N3O3 and a molecular weight of 419.33 g/mol. Its IUPAC name is 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
PubChem CID118161883
Molecular FormulaC20H13F4N3O3
Molecular Weight419.33 g/mol
Exact Mass419.09
IUPAC Name6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole
SMILESCc1cc(-c2cc3c(OCc4ncccn4)noc3cc2F)ccc1OC(F)(F)F
InChIInChI=1S/C20H13F4N3O3/c1-11-7-12(3-4-16(11)29-20(22,23)24)13-8-14-17(9-15(13)21)30-27-19(14)28-10-18-25-5-2-6-26-18/h2-9H,10H2,1H3
InChIKeyCTWXQNRREUWQJR-UHFFFAOYSA-N
XLogP5.21
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 ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-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

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
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
7-[[5-[3-Fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]-3-(6-methoxypyridin-3-yl)chromen-4-one
CID 67278866
3-[2,4-Bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-7-[[5-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methoxy]chromen-4-one
CID 67279013
2-[2-[Methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetonitrile
CID 71176273
4-[(5-Pyrimidin-2-yl-1,2-oxazol-3-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183275
7-[4-(2-Fluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
CID 89478567
7-[4-(2,2-Difluoroethoxy)pyrimidin-5-yl]-3-(2-methoxyphenyl)-1,2-benzoxazole
CID 89478640
7-(4-Propan-2-yloxypyrimidin-5-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89478950
7-(4-Methylpyridin-3-yl)-3-(2,2,2-trifluoroethoxy)-1,2-benzoxazole
CID 89479059

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The IUPAC name of 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole (CID 118161883) is 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is Cc1cc(-c2cc3c(OCc4ncccn4)noc3cc2F)ccc1OC(F)(F)F.
What is the InChIKey of 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
The InChIKey is CTWXQNRREUWQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O3/c1-11-7-12(3-4-16(11)29-20(22,23)24)13-8-14-17(9-15(13)21)30-27-19(14)28-10-18-25-5-2-6-26-18/h2-9H,10H2,1H3.
What are the key properties of 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole?
6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole has a molecular weight of 419.33 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[3-methyl-4-(trifluoromethoxy)phenyl]-3-(pyrimidin-2-ylmethoxy)-1,2-benzoxazole is sourced from PubChem (CID 118161883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).