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

C16H13F3N2O4 — CID 142412762

IUPAC3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CCCO
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)25-11-4-2-10(3-5-11)12-6-7-13-14(20-12)21(8-1-9-22)15(23)24-13/h2-7,22H,1,8-9H2
InChIKeyXLOXXYOOZAJDCS-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.94
Rot. Bonds5

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

3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412762) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412762
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESO=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CCCO
InChIInChI=1S/C16H13F3N2O4/c17-16(18,19)25-11-4-2-10(3-5-11)12-6-7-13-14(20-12)21(8-1-9-22)15(23)24-13/h2-7,22H,1,8-9H2
InChIKeyXLOXXYOOZAJDCS-UHFFFAOYSA-N
XLogP2.94
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412762) is 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is O=c1oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2n1CCCO.
What is the InChIKey of 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is XLOXXYOOZAJDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c17-16(18,19)25-11-4-2-10(3-5-11)12-6-7-13-14(20-12)21(8-1-9-22)15(23)24-13/h2-7,22H,1,8-9H2.
What are the key properties of 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 354.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).