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

C18H18F4N2O4 — CID 130475911

IUPAC2-[3-[[2-fluoro-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)cc3F)C1)C2
InChIInChI=1S/C18H18F4N2O4/c19-14-3-12(18(20,21)22)2-1-10(14)8-27-13-6-24(7-13)15(25)11-4-17(5-11)9-28-16(26)23-17/h1-3,11,13H,4-9H2,(H,23,26)
InChIKeyICCMHYIDLPHYIQ-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.46
Rot. Bonds4

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

2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 130475911) 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]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID130475911
Molecular FormulaC18H18F4N2O4
Molecular Weight402.34 g/mol
Exact Mass402.12
IUPAC Name2-[3-[[2-fluoro-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)cc3F)C1)C2
InChIInChI=1S/C18H18F4N2O4/c19-14-3-12(18(20,21)22)2-1-10(14)8-27-13-6-24(7-13)15(25)11-4-17(5-11)9-28-16(26)23-17/h1-3,11,13H,4-9H2,(H,23,26)
InChIKeyICCMHYIDLPHYIQ-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]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 130475911) is 2-[3-[[2-fluoro-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-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-[[2-fluoro-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)cc3F)C1)C2.
What is the InChIKey of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is ICCMHYIDLPHYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N2O4/c19-14-3-12(18(20,21)22)2-1-10(14)8-27-13-6-24(7-13)15(25)11-4-17(5-11)9-28-16(26)23-17/h1-3,11,13H,4-9H2,(H,23,26).
What are the key properties of 2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[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]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 130475911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).