2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C18H17F5N2O4 — CID 130475879

IUPAC2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CC(OCc3ccc(C(F)(F)F)c(F)c3F)C1)C2
InChIInChI=1S/C18H17F5N2O4/c19-13-9(1-2-12(14(13)20)18(21,22)23)7-28-11-5-25(6-11)15(26)10-3-17(4-10)8-29-16(27)24-17/h1-2,10-11H,3-8H2,(H,24,27)
InChIKeyWJFKQHKWEIYITI-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.60
Rot. Bonds4

About 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 130475879) has the molecular formula C18H17F5N2O4 and a molecular weight of 420.33 g/mol. Its IUPAC name is 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID130475879
Molecular FormulaC18H17F5N2O4
Molecular Weight420.33 g/mol
Exact Mass420.11
IUPAC Name2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CC(OCc3ccc(C(F)(F)F)c(F)c3F)C1)C2
InChIInChI=1S/C18H17F5N2O4/c19-13-9(1-2-12(14(13)20)18(21,22)23)7-28-11-5-25(6-11)15(26)10-3-17(4-10)8-29-16(27)24-17/h1-2,10-11H,3-8H2,(H,24,27)
InChIKeyWJFKQHKWEIYITI-UHFFFAOYSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(2,3-difluoro-4-methylphenyl)methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475895
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825699
2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475869
2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 159143367
2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 161305912
2-[4-(3-ethyl-4-fluorophenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864285
2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163506930
2-[4-(2,4-difluoro-3-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864405
2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825667
7-fluoro-6-[3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-5,6-dihydro-4H-1,4-benzoxazin-3-one
CID 134239069
2-[4-[1-(4-cyclopropyl-2-fluorophenoxy)ethyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475959
2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825652

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 130475879) is 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CC(OCc3ccc(C(F)(F)F)c(F)c3F)C1)C2.
What is the InChIKey of 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is WJFKQHKWEIYITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N2O4/c19-13-9(1-2-12(14(13)20)18(21,22)23)7-28-11-5-25(6-11)15(26)10-3-17(4-10)8-29-16(27)24-17/h1-2,10-11H,3-8H2,(H,24,27).
What are the key properties of 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 420.33 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 130475879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).