3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C18H12F3N3O4 — CID 142412658

IUPAC3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)co1
InChIInChI=1S/C18H12F3N3O4/c1-10-22-12(9-26-10)8-24-16-15(27-17(24)25)7-6-14(23-16)11-2-4-13(5-3-11)28-18(19,20)21/h2-7,9H,8H2,1H3
InChIKeyJUPDQKFJZMIBKH-UHFFFAOYSA-N
MW391.31 g/mol
LogP3.90
Rot. Bonds4

About 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412658) has the molecular formula C18H12F3N3O4 and a molecular weight of 391.31 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412658
Molecular FormulaC18H12F3N3O4
Molecular Weight391.31 g/mol
Exact Mass391.08
IUPAC Name3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)co1
InChIInChI=1S/C18H12F3N3O4/c1-10-22-12(9-26-10)8-24-16-15(27-17(24)25)7-6-14(23-16)11-2-4-13(5-3-11)28-18(19,20)21/h2-7,9H,8H2,1H3
InChIKeyJUPDQKFJZMIBKH-UHFFFAOYSA-N
XLogP3.90
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.31
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412658) is 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1nc(Cn2c(=O)oc3ccc(-c4ccc(OC(F)(F)F)cc4)nc32)co1.
What is the InChIKey of 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is JUPDQKFJZMIBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O4/c1-10-22-12(9-26-10)8-24-16-15(27-17(24)25)7-6-14(23-16)11-2-4-13(5-3-11)28-18(19,20)21/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 391.31 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-oxazol-4-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).