5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one

C18H20F4N2O4 — CID 162745766

IUPAC5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one
SMILESO=C1COCC(CCC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)N1
InChIInChI=1S/C18H20F4N2O4/c19-15-5-12(18(20,21)22)2-1-11(15)8-28-14-6-24(7-14)17(26)4-3-13-9-27-10-16(25)23-13/h1-2,5,13-14H,3-4,6-10H2,(H,23,25)
InChIKeyYMRBXFSIIOCZIW-UHFFFAOYSA-N
MW404.36 g/mol
LogP1.87
Rot. Bonds6

About 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one

5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one (PubChem CID 162745766) has the molecular formula C18H20F4N2O4 and a molecular weight of 404.36 g/mol. Its IUPAC name is 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one.

Molecular Properties

Compound Name5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one
PubChem CID162745766
Molecular FormulaC18H20F4N2O4
Molecular Weight404.36 g/mol
Exact Mass404.14
IUPAC Name5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one
SMILESO=C1COCC(CCC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)N1
InChIInChI=1S/C18H20F4N2O4/c19-15-5-12(18(20,21)22)2-1-11(15)8-28-14-6-24(7-14)17(26)4-3-13-9-27-10-16(25)23-13/h1-2,5,13-14H,3-4,6-10H2,(H,23,25)
InChIKeyYMRBXFSIIOCZIW-UHFFFAOYSA-N
XLogP1.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one?
The IUPAC name of 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one (CID 162745766) is 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one.
What is the SMILES notation for 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one?
The canonical SMILES for 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one is O=C1COCC(CCC(=O)N2CC(OCc3ccc(C(F)(F)F)cc3F)C2)N1.
What is the InChIKey of 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one?
The InChIKey is YMRBXFSIIOCZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N2O4/c19-15-5-12(18(20,21)22)2-1-11(15)8-28-14-6-24(7-14)17(26)4-3-13-9-27-10-16(25)23-13/h1-2,5,13-14H,3-4,6-10H2,(H,23,25).
What are the key properties of 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one?
5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one has a molecular weight of 404.36 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidin-1-yl]-3-oxopropyl]morpholin-3-one is sourced from PubChem (CID 162745766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).