1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one

C22H21F3N2O2 — CID 16735158

IUPAC1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one
SMILESO=C(CCCCCCc1cccc(C(F)(F)F)c1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-10-7-9-16(14-17)8-3-1-2-4-12-19(28)21-27-15-20(29-21)18-11-5-6-13-26-18/h5-7,9-11,13-15H,1-4,8,12H2
InChIKeyZPFMBPVMRCIDBP-UHFFFAOYSA-N
MW402.42 g/mol
LogP6.13
Rot. Bonds9

About 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one

1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one (PubChem CID 16735158) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one
PubChem CID16735158
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one
SMILESO=C(CCCCCCc1cccc(C(F)(F)F)c1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-10-7-9-16(14-17)8-3-1-2-4-12-19(28)21-27-15-20(29-21)18-11-5-6-13-26-18/h5-7,9-11,13-15H,1-4,8,12H2
InChIKeyZPFMBPVMRCIDBP-UHFFFAOYSA-N
XLogP6.13
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(trifluoromethyl)phenyl]heptan-1-one?
The IUPAC name of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one (CID 16735158) is 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one.
What is the SMILES notation for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one?
The canonical SMILES for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one is O=C(CCCCCCc1cccc(C(F)(F)F)c1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one?
The InChIKey is ZPFMBPVMRCIDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)17-10-7-9-16(14-17)8-3-1-2-4-12-19(28)21-27-15-20(29-21)18-11-5-6-13-26-18/h5-7,9-11,13-15H,1-4,8,12H2.
What are the key properties of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one?
1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[3-(trifluoromethyl)phenyl]heptan-1-one has a molecular weight of 402.42 g/mol, XLogP of 6.13, 9 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-[3-(trifluoromethyl)phenyl]heptan-1-one is sourced from PubChem (CID 16735158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).