2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

C18H18F4N2O4 — CID 137456066

IUPAC2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CN(C(=O)C1CC(OCc3ccc(C(F)(F)F)cc3F)C1)C2
InChIInChI=1S/C18H18F4N2O4/c19-14-5-12(18(20,21)22)2-1-10(14)6-27-13-3-11(4-13)15(25)24-7-17(8-24)9-28-16(26)23-17/h1-2,5,11,13H,3-4,6-9H2,(H,23,26)
InChIKeyBRPUAOMTDGQASP-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.46
Rot. Bonds4

About 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one

2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456066) has the molecular formula C18H18F4N2O4 and a molecular weight of 402.34 g/mol. Its IUPAC name is 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456066
Molecular FormulaC18H18F4N2O4
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CN(C(=O)C1CC(OCc3ccc(C(F)(F)F)cc3F)C1)C2
InChIInChI=1S/C18H18F4N2O4/c19-14-5-12(18(20,21)22)2-1-10(14)6-27-13-3-11(4-13)15(25)24-7-17(8-24)9-28-16(26)23-17/h1-2,5,11,13H,3-4,6-9H2,(H,23,26)
InChIKeyBRPUAOMTDGQASP-UHFFFAOYSA-N
XLogP2.46
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one (CID 137456066) is 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is O=C1NC2(CO1)CN(C(=O)C1CC(OCc3ccc(C(F)(F)F)cc3F)C1)C2.
What is the InChIKey of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is BRPUAOMTDGQASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O4/c19-14-5-12(18(20,21)22)2-1-10(14)6-27-13-3-11(4-13)15(25)24-7-17(8-24)9-28-16(26)23-17/h1-2,5,11,13H,3-4,6-9H2,(H,23,26).
What are the key properties of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one?
2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 402.34 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutanecarbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).