1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one

C22H17F3N2O2 — CID 16736607

IUPAC1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccc(C(F)(F)F)cc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)17-12-10-16(11-13-17)7-3-1-2-4-9-19(28)21-27-15-20(29-21)18-8-5-6-14-26-18/h5-6,8,10-15H,1-2,4,9H2
InChIKeyFRVVFKPSVCWWTK-UHFFFAOYSA-N
MW398.38 g/mol
LogP5.55
Rot. Bonds6

About 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one

1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one (PubChem CID 16736607) has the molecular formula C22H17F3N2O2 and a molecular weight of 398.38 g/mol. Its IUPAC name is 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one.

Molecular Properties

Compound Name1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one
PubChem CID16736607
Molecular FormulaC22H17F3N2O2
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccc(C(F)(F)F)cc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H17F3N2O2/c23-22(24,25)17-12-10-16(11-13-17)7-3-1-2-4-9-19(28)21-27-15-20(29-21)18-8-5-6-14-26-18/h5-6,8,10-15H,1-2,4,9H2
InChIKeyFRVVFKPSVCWWTK-UHFFFAOYSA-N
XLogP5.55
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.38
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one?
The IUPAC name of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one (CID 16736607) is 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one.
What is the SMILES notation for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one?
The canonical SMILES for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one is O=C(CCCCC#Cc1ccc(C(F)(F)F)cc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one?
The InChIKey is FRVVFKPSVCWWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O2/c23-22(24,25)17-12-10-16(11-13-17)7-3-1-2-4-9-19(28)21-27-15-20(29-21)18-8-5-6-14-26-18/h5-6,8,10-15H,1-2,4,9H2.
What are the key properties of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one?
1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one has a molecular weight of 398.38 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[4-(trifluoromethyl)phenyl]hept-6-yn-1-one is sourced from PubChem (CID 16736607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).