2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

C20H21F4NO4 — CID 167710242

IUPAC2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CC(C(=O)N1CCC(c3cccc(OC(F)(F)F)c3F)CC1)C2
InChIInChI=1S/C20H21F4NO4/c21-17-14(2-1-3-15(17)29-20(22,23)24)12-4-6-25(7-5-12)18(27)13-8-19(9-13)10-16(26)28-11-19/h1-3,12-13H,4-11H2
InChIKeyZSJMYKQQWPFHHV-UHFFFAOYSA-N
MW415.38 g/mol
LogP3.77
Rot. Bonds3

About 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one

2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 167710242) has the molecular formula C20H21F4NO4 and a molecular weight of 415.38 g/mol. Its IUPAC name is 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID167710242
Molecular FormulaC20H21F4NO4
Molecular Weight415.38 g/mol
Exact Mass415.14
IUPAC Name2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESO=C1CC2(CO1)CC(C(=O)N1CCC(c3cccc(OC(F)(F)F)c3F)CC1)C2
InChIInChI=1S/C20H21F4NO4/c21-17-14(2-1-3-15(17)29-20(22,23)24)12-4-6-25(7-5-12)18(27)13-8-19(9-13)10-16(26)28-11-19/h1-3,12-13H,4-11H2
InChIKeyZSJMYKQQWPFHHV-UHFFFAOYSA-N
XLogP3.77
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-methylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167608649
2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167645136
2-[4-(4-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167665472
2-[2-(2-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163672628
2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167706662
2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167615221
2-(1-phenyl-3-azabicyclo[4.1.0]heptane-3-carbonyl)-6-oxaspiro[3.4]octan-7-one
CID 157084836
2-[2-(2,4-dimethylphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163475194
4-[2-fluoro-3-(trifluoromethoxy)phenyl]-1-propylpiperidine
CID 11702233
2-[(6R)-6-phenyl-2-azaspiro[3.4]octane-2-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163971145
2-[2-(5-fluoro-6-methyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163887272
2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167671336

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 167710242) is 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is O=C1CC2(CO1)CC(C(=O)N1CCC(c3cccc(OC(F)(F)F)c3F)CC1)C2.
What is the InChIKey of 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is ZSJMYKQQWPFHHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO4/c21-17-14(2-1-3-15(17)29-20(22,23)24)12-4-6-25(7-5-12)18(27)13-8-19(9-13)10-16(26)28-11-19/h1-3,12-13H,4-11H2.
What are the key properties of 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 415.38 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-fluoro-3-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 167710242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).