3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H14F5N3O3 — CID 118180309

IUPAC3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(F)(F)c1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C21H14F5N3O3/c1-20(22,23)17-8-9-27-18(28-17)11-30-19-15-10-13(4-7-16(15)32-29-19)12-2-5-14(6-3-12)31-21(24,25)26/h2-10H,11H2,1H3
InChIKeySTVDDIAWQHDZAU-UHFFFAOYSA-N
MW451.35 g/mol
LogP5.87
Rot. Bonds6

About 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118180309) has the molecular formula C21H14F5N3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118180309
Molecular FormulaC21H14F5N3O3
Molecular Weight451.35 g/mol
Exact Mass451.10
IUPAC Name3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCC(F)(F)c1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1
InChIInChI=1S/C21H14F5N3O3/c1-20(22,23)17-8-9-27-18(28-17)11-30-19-15-10-13(4-7-16(15)32-29-19)12-2-5-14(6-3-12)31-21(24,25)26/h2-10H,11H2,1H3
InChIKeySTVDDIAWQHDZAU-UHFFFAOYSA-N
XLogP5.87
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118180309) is 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is CC(F)(F)c1ccnc(COc2noc3ccc(-c4ccc(OC(F)(F)F)cc4)cc23)n1.
What is the InChIKey of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is STVDDIAWQHDZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N3O3/c1-20(22,23)17-8-9-27-18(28-17)11-30-19-15-10-13(4-7-16(15)32-29-19)12-2-5-14(6-3-12)31-21(24,25)26/h2-10H,11H2,1H3.
What are the key properties of 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 451.35 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118180309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).