3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one

C17H16F3N3O2 — CID 145023068

IUPAC3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(OC2CNC2)cc1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)16-22-7-12(8-23-16)15(24)6-3-11-1-4-13(5-2-11)25-14-9-21-10-14/h1-2,4-5,7-8,14,21H,3,6,9-10H2
InChIKeyAVVKIJMKXUHEIU-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.66
Rot. Bonds6

About 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one

3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one (PubChem CID 145023068) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one
PubChem CID145023068
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one
SMILESO=C(CCc1ccc(OC2CNC2)cc1)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)16-22-7-12(8-23-16)15(24)6-3-11-1-4-13(5-2-11)25-14-9-21-10-14/h1-2,4-5,7-8,14,21H,3,6,9-10H2
InChIKeyAVVKIJMKXUHEIU-UHFFFAOYSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(azetidin-3-yloxy)phenyl]ethanol
CID 107708914
3-[4-(azetidin-3-yloxy)phenyl]-1-(5-propan-2-yl-1H-pyrazol-3-yl)propan-1-one
CID 153063185
2-amino-1-[4-(azetidin-3-yloxy)phenyl]ethanone
CID 170861053
5-piperidin-4-yloxy-2-(trifluoromethyl)pyrimidine
CID 146287006
methyl 3-(4-pyrrolidin-3-yloxyphenyl)propanoate
CID 117095058
5-cyclobutyloxy-2-(trifluoromethyl)pyrimidine
CID 153355540
[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate
CID 156785712
3-(4-methoxyphenyl)-1-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]propan-1-one
CID 122247607
3-(4-piperidin-4-yloxyphenyl)propanoic acid;hydrochloride
CID 68915059
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
N-[4-(azetidin-3-yloxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118903760
1-(4-cyclopropyloxyphenyl)-4-methylpentan-3-one
CID 114520119

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one?
The IUPAC name of 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one (CID 145023068) is 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one.
What is the SMILES notation for 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one?
The canonical SMILES for 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one is O=C(CCc1ccc(OC2CNC2)cc1)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one?
The InChIKey is AVVKIJMKXUHEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)16-22-7-12(8-23-16)15(24)6-3-11-1-4-13(5-2-11)25-14-9-21-10-14/h1-2,4-5,7-8,14,21H,3,6,9-10H2.
What are the key properties of 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one?
3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one has a molecular weight of 351.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one is sourced from PubChem (CID 145023068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).