3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

C21H15F3N2O3 — CID 118161871

IUPAC3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H15F3N2O3/c1-13-3-2-10-25-18(13)12-27-20-17-11-15(6-9-19(17)29-26-20)14-4-7-16(8-5-14)28-21(22,23)24/h2-11H,12H2,1H3
InChIKeyOVGOFDWDDWVXCN-UHFFFAOYSA-N
MW400.36 g/mol
LogP5.68
Rot. Bonds5

About 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole

3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (PubChem CID 118161871) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
PubChem CID118161871
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole
SMILESCc1cccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12
InChIInChI=1S/C21H15F3N2O3/c1-13-3-2-10-25-18(13)12-27-20-17-11-15(6-9-19(17)29-26-20)14-4-7-16(8-5-14)28-21(22,23)24/h2-11H,12H2,1H3
InChIKeyOVGOFDWDDWVXCN-UHFFFAOYSA-N
XLogP5.68
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The IUPAC name of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole (CID 118161871) is 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The canonical SMILES for 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is Cc1cccnc1COc1noc2ccc(-c3ccc(OC(F)(F)F)cc3)cc12.
What is the InChIKey of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
The InChIKey is OVGOFDWDDWVXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c1-13-3-2-10-25-18(13)12-27-20-17-11-15(6-9-19(17)29-26-20)14-4-7-16(8-5-14)28-21(22,23)24/h2-11H,12H2,1H3.
What are the key properties of 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole?
3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole has a molecular weight of 400.36 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-pyridinyl)methoxy]-5-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazole is sourced from PubChem (CID 118161871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).