3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one

C18H14F3N3O4 — CID 139027827

IUPAC3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CC(Oc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)15-7-11(5-6-22-15)27-12-8-23(9-12)16(25)10-24-13-3-1-2-4-14(13)28-17(24)26/h1-7,12H,8-10H2
InChIKeyIOHWESOEBHIPHH-UHFFFAOYSA-N
MW393.32 g/mol
LogP2.30
Rot. Bonds4

About 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one

3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one (PubChem CID 139027827) has the molecular formula C18H14F3N3O4 and a molecular weight of 393.32 g/mol. Its IUPAC name is 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one
PubChem CID139027827
Molecular FormulaC18H14F3N3O4
Molecular Weight393.32 g/mol
Exact Mass393.09
IUPAC Name3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccccc21)N1CC(Oc2ccnc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H14F3N3O4/c19-18(20,21)15-7-11(5-6-22-15)27-12-8-23(9-12)16(25)10-24-13-3-1-2-4-14(13)28-17(24)26/h1-7,12H,8-10H2
InChIKeyIOHWESOEBHIPHH-UHFFFAOYSA-N
XLogP2.30
TPSA77.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one (CID 139027827) is 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccccc21)N1CC(Oc2ccnc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
The InChIKey is IOHWESOEBHIPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O4/c19-18(20,21)15-7-11(5-6-22-15)27-12-8-23(9-12)16(25)10-24-13-3-1-2-4-14(13)28-17(24)26/h1-7,12H,8-10H2.
What are the key properties of 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one?
3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one has a molecular weight of 393.32 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 139027827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).