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

C22H21F3N2O2 — CID 16736219

IUPAC1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1C(F)(F)F)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-11-6-5-10-16(17)9-3-1-2-4-13-19(28)21-27-15-20(29-21)18-12-7-8-14-26-18/h5-8,10-12,14-15H,1-4,9,13H2
InChIKeyAICMHQCGMXRJIQ-UHFFFAOYSA-N
MW402.42 g/mol
LogP6.13
Rot. Bonds9

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

1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one (PubChem CID 16736219) 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-[2-(trifluoromethyl)phenyl]heptan-1-one.

Molecular Properties

Compound Name1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one
PubChem CID16736219
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one
SMILESO=C(CCCCCCc1ccccc1C(F)(F)F)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-11-6-5-10-16(17)9-3-1-2-4-13-19(28)21-27-15-20(29-21)18-12-7-8-14-26-18/h5-8,10-12,14-15H,1-4,9,13H2
InChIKeyAICMHQCGMXRJIQ-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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Related Compounds

1-(5-pyridin-2-yl-1,3-oxazol-2-yl)nonan-1-one
CID 11426192
7-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)heptan-1-one
CID 11279040
7-phenyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)heptan-1-one
CID 24951001
2,3-dihydro-1H-inden-2-yl-(5-pyridin-2-yl-1,3-oxazol-2-yl)methanone
CID 52951687
1-[5-[2-(methylideneamino)phenyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 118402576
1-phenyl-3-[4-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 102708860
4-[2-(trifluoromethyl)phenyl]butan-2-one
CID 11746021
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-[2-[[2-(trifluoromethyl)phenyl]methyl]-1,3-oxazol-5-yl]propanoic acid
CID 115086873
methanol;2-[2-(trifluoromethyl)phenyl]acetic acid
CID 70254547
N-methyl-2-[4-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]acetamide
CID 59745025
4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 161321713

Frequently Asked Questions

What is the IUPAC name of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one?
The IUPAC name of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one (CID 16736219) is 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one.
What is the SMILES notation for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one?
The canonical SMILES for 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one is O=C(CCCCCCc1ccccc1C(F)(F)F)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one?
The InChIKey is AICMHQCGMXRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)17-11-6-5-10-16(17)9-3-1-2-4-13-19(28)21-27-15-20(29-21)18-12-7-8-14-26-18/h5-8,10-12,14-15H,1-4,9,13H2.
What are the key properties of 1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(trifluoromethyl)phenyl]heptan-1-one?
1-(5-pyridin-2-yl-1,3-oxazol-2-yl)-7-[2-(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-[2-(trifluoromethyl)phenyl]heptan-1-one is sourced from PubChem (CID 16736219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).