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

C21H24F3NO4 — CID 167645136

IUPAC2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESCOc1ccc(C2CCN(C(=O)C3CC4(COC(=O)C4)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C21H24F3NO4/c1-28-17-3-2-14(8-16(17)21(22,23)24)13-4-6-25(7-5-13)19(27)15-9-20(10-15)11-18(26)29-12-20/h2-3,8,13,15H,4-7,9-12H2,1H3
InChIKeyPTHQCSJRGXBFGR-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.76
Rot. Bonds3

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

2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (PubChem CID 167645136) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.

Molecular Properties

Compound Name2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
PubChem CID167645136
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
SMILESCOc1ccc(C2CCN(C(=O)C3CC4(COC(=O)C4)C3)CC2)cc1C(F)(F)F
InChIInChI=1S/C21H24F3NO4/c1-28-17-3-2-14(8-16(17)21(22,23)24)13-4-6-25(7-5-13)19(27)15-9-20(10-15)11-18(26)29-12-20/h2-3,8,13,15H,4-7,9-12H2,1H3
InChIKeyPTHQCSJRGXBFGR-UHFFFAOYSA-N
XLogP3.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one with MolForge

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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-methylsulfanylphenyl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167665472
2-[(3R,4R)-3-methyl-4-[3-methyl-4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167706662
2-[2-(3-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 163411888
2-[4-methoxy-3-(trifluoromethyl)phenyl]-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 166071261
2-[(3R,4R)-4-(4-tert-butylphenyl)-3-methylpiperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167671336
[7-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
CID 164710149
2-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one
CID 167615221
2-[4-(1-acetylpiperidin-4-yl)-2-(trifluoromethyl)phenoxy]-2-methylpropanoic acid;ethane
CID 170758480
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-[4-methoxy-3-(trifluoromethyl)phenyl]oxirane
CID 139822702

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The IUPAC name of 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one (CID 167645136) is 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one.
What is the SMILES notation for 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The canonical SMILES for 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is COc1ccc(C2CCN(C(=O)C3CC4(COC(=O)C4)C3)CC2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
The InChIKey is PTHQCSJRGXBFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-28-17-3-2-14(8-16(17)21(22,23)24)13-4-6-25(7-5-13)19(27)15-9-20(10-15)11-18(26)29-12-20/h2-3,8,13,15H,4-7,9-12H2,1H3.
What are the key properties of 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one?
2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one has a molecular weight of 411.42 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methoxy-3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-6-oxaspiro[3.4]octan-7-one is sourced from PubChem (CID 167645136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).