2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate

C20H19F3N2O5 — CID 155042067

IUPAC2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
SMILESCC(C)COC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C20H19F3N2O5/c1-12(2)11-28-17(26)9-10-25-18-16(29-19(25)27)8-7-15(24-18)13-3-5-14(6-4-13)30-20(21,22)23/h3-8,12H,9-11H2,1-2H3
InChIKeySOHILYQPOJOYRB-UHFFFAOYSA-N
MW424.38 g/mol
LogP4.14
Rot. Bonds7

About 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate

2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate (PubChem CID 155042067) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate.

Molecular Properties

Compound Name2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
PubChem CID155042067
Molecular FormulaC20H19F3N2O5
Molecular Weight424.38 g/mol
Exact Mass424.12
IUPAC Name2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate
SMILESCC(C)COC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C20H19F3N2O5/c1-12(2)11-28-17(26)9-10-25-18-16(29-19(25)27)8-7-15(24-18)13-3-5-14(6-4-13)30-20(21,22)23/h3-8,12H,9-11H2,1-2H3
InChIKeySOHILYQPOJOYRB-UHFFFAOYSA-N
XLogP4.14
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The IUPAC name of 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate (CID 155042067) is 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate.
What is the SMILES notation for 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The canonical SMILES for 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate is CC(C)COC(=O)CCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
The InChIKey is SOHILYQPOJOYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-12(2)11-28-17(26)9-10-25-18-16(29-19(25)27)8-7-15(24-18)13-3-5-14(6-4-13)30-20(21,22)23/h3-8,12H,9-11H2,1-2H3.
What are the key properties of 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate?
2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate has a molecular weight of 424.38 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[2-oxo-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]propanoate is sourced from PubChem (CID 155042067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).