[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C17H12F6N2O3 — CID 122251486

IUPAC[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H12F6N2O3/c18-16(19,20)11-5-6-24-14(7-11)27-13-8-25(9-13)15(26)10-1-3-12(4-2-10)28-17(21,22)23/h1-7,13H,8-9H2
InChIKeyLGXBENBDYGMBMA-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.90
Rot. Bonds4

About [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122251486) has the molecular formula C17H12F6N2O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122251486
Molecular FormulaC17H12F6N2O3
Molecular Weight406.28 g/mol
Exact Mass406.08
IUPAC Name[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H12F6N2O3/c18-16(19,20)11-5-6-24-14(7-11)27-13-8-25(9-13)15(26)10-1-3-12(4-2-10)28-17(21,22)23/h1-7,13H,8-9H2
InChIKeyLGXBENBDYGMBMA-UHFFFAOYSA-N
XLogP3.90
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122251486) is [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CC(Oc2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is LGXBENBDYGMBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6N2O3/c18-16(19,20)11-5-6-24-14(7-11)27-13-8-25(9-13)15(26)10-1-3-12(4-2-10)28-17(21,22)23/h1-7,13H,8-9H2.
What are the key properties of [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
[4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 406.28 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl]-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122251486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).