3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C19H17F3N2O4 — CID 142412876

IUPAC3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCCOC1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)28-14-5-3-13(4-6-14)15-7-8-16-17(23-15)24(18(25)27-16)10-12-2-1-9-26-11-12/h3-8,12H,1-2,9-11H2
InChIKeyNNXSJEAJNPEWRW-UHFFFAOYSA-N
MW394.35 g/mol
LogP3.98
Rot. Bonds4

About 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412876) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412876
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC Name3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCCOC1
InChIInChI=1S/C19H17F3N2O4/c20-19(21,22)28-14-5-3-13(4-6-14)15-7-8-16-17(23-15)24(18(25)27-16)10-12-2-1-9-26-11-12/h3-8,12H,1-2,9-11H2
InChIKeyNNXSJEAJNPEWRW-UHFFFAOYSA-N
XLogP3.98
TPSA66.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412876) is 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CC1CCCOC1.
What is the InChIKey of 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is NNXSJEAJNPEWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4/c20-19(21,22)28-14-5-3-13(4-6-14)15-7-8-16-17(23-15)24(18(25)27-16)10-12-2-1-9-26-11-12/h3-8,12H,1-2,9-11H2.
What are the key properties of 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 394.35 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).