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

C17H15F3N2O3 — CID 142412692

IUPAC3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCCCCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C17H15F3N2O3/c1-2-3-10-22-15-14(24-16(22)23)9-8-13(21-15)11-4-6-12(7-5-11)25-17(18,19)20/h4-9H,2-3,10H2,1H3
InChIKeyRCGVQWLMULGWAN-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.36
Rot. Bonds5

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

3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 142412692) has the molecular formula C17H15F3N2O3 and a molecular weight of 352.31 g/mol. Its IUPAC name is 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID142412692
Molecular FormulaC17H15F3N2O3
Molecular Weight352.31 g/mol
Exact Mass352.10
IUPAC Name3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCCCCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21
InChIInChI=1S/C17H15F3N2O3/c1-2-3-10-22-15-14(24-16(22)23)9-8-13(21-15)11-4-6-12(7-5-11)25-17(18,19)20/h4-9H,2-3,10H2,1H3
InChIKeyRCGVQWLMULGWAN-UHFFFAOYSA-N
XLogP4.36
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 142412692) is 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CCCCn1c(=O)oc2ccc(-c3ccc(OC(F)(F)F)cc3)nc21.
What is the InChIKey of 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is RCGVQWLMULGWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O3/c1-2-3-10-22-15-14(24-16(22)23)9-8-13(21-15)11-4-6-12(7-5-11)25-17(18,19)20/h4-9H,2-3,10H2,1H3.
What are the key properties of 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 352.31 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 142412692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).