2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

C19H21F4N3O3 — CID 137456086

IUPAC2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCC(Oc1ccc(C(F)(F)F)cc1F)C1CN(C(=O)N2CC3(CCC(=O)N3)C2)C1
InChIInChI=1S/C19H21F4N3O3/c1-11(29-15-3-2-13(6-14(15)20)19(21,22)23)12-7-25(8-12)17(28)26-9-18(10-26)5-4-16(27)24-18/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,24,27)
InChIKeyPFZPQMRCYKWVLC-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.63
Rot. Bonds3

About 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one

2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 137456086) has the molecular formula C19H21F4N3O3 and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
PubChem CID137456086
Molecular FormulaC19H21F4N3O3
Molecular Weight415.39 g/mol
Exact Mass415.15
IUPAC Name2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
SMILESCC(Oc1ccc(C(F)(F)F)cc1F)C1CN(C(=O)N2CC3(CCC(=O)N3)C2)C1
InChIInChI=1S/C19H21F4N3O3/c1-11(29-15-3-2-13(6-14(15)20)19(21,22)23)12-7-25(8-12)17(28)26-9-18(10-26)5-4-16(27)24-18/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,24,27)
InChIKeyPFZPQMRCYKWVLC-UHFFFAOYSA-N
XLogP2.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The IUPAC name of 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one (CID 137456086) is 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is CC(Oc1ccc(C(F)(F)F)cc1F)C1CN(C(=O)N2CC3(CCC(=O)N3)C2)C1.
What is the InChIKey of 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
The InChIKey is PFZPQMRCYKWVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O3/c1-11(29-15-3-2-13(6-14(15)20)19(21,22)23)12-7-25(8-12)17(28)26-9-18(10-26)5-4-16(27)24-18/h2-3,6,11-12H,4-5,7-10H2,1H3,(H,24,27).
What are the key properties of 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one?
2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 415.39 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carbonyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 137456086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).