1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one

C17H13F3N2O2 — CID 19990504

IUPAC1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2n1
InChIInChI=1S/C17H13F3N2O2/c1-2-3-13(23)12-8-9-14-15(21-12)22-16(24-14)10-4-6-11(7-5-10)17(18,19)20/h4-9H,2-3H2,1H3
InChIKeyZMVPQQGGCOMKSO-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.89
Rot. Bonds4

About 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one

1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one (PubChem CID 19990504) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one.

Molecular Properties

Compound Name1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one
PubChem CID19990504
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one
SMILESCCCC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2n1
InChIInChI=1S/C17H13F3N2O2/c1-2-3-13(23)12-8-9-14-15(21-12)22-16(24-14)10-4-6-11(7-5-10)17(18,19)20/h4-9H,2-3H2,1H3
InChIKeyZMVPQQGGCOMKSO-UHFFFAOYSA-N
XLogP4.89
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one?
The IUPAC name of 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one (CID 19990504) is 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one.
What is the SMILES notation for 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one?
The canonical SMILES for 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one is CCCC(=O)c1ccc2oc(-c3ccc(C(F)(F)F)cc3)nc2n1.
What is the InChIKey of 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one?
The InChIKey is ZMVPQQGGCOMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-2-3-13(23)12-8-9-14-15(21-12)22-16(24-14)10-4-6-11(7-5-10)17(18,19)20/h4-9H,2-3H2,1H3.
What are the key properties of 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one?
1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one has a molecular weight of 334.30 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[4,5-b]pyridin-5-yl]butan-1-one is sourced from PubChem (CID 19990504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).