1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone

C27H27ClFNO3 — CID 22058286

IUPAC1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2cccc(F)c2)C1
InChIInChI=1S/C27H27ClFNO3/c1-20(31)30-15-14-27(23-10-12-24(28)13-11-23,33-19-21-6-3-2-4-7-21)26(17-30)32-18-22-8-5-9-25(29)16-22/h2-13,16,26H,14-15,17-19H2,1H3
InChIKeyXOZMPVVKZNZZLP-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.73
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone

1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone (PubChem CID 22058286) has the molecular formula C27H27ClFNO3 and a molecular weight of 467.97 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
PubChem CID22058286
Molecular FormulaC27H27ClFNO3
Molecular Weight467.97 g/mol
Exact Mass467.17
IUPAC Name1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2cccc(F)c2)C1
InChIInChI=1S/C27H27ClFNO3/c1-20(31)30-15-14-27(23-10-12-24(28)13-11-23,33-19-21-6-3-2-4-7-21)26(17-30)32-18-22-8-5-9-25(29)16-22/h2-13,16,26H,14-15,17-19H2,1H3
InChIKeyXOZMPVVKZNZZLP-UHFFFAOYSA-N
XLogP5.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-Chlorophenyl)-2-[[3-(trifluoromethyl)phenyl]methoxymethyl]morpholin-4-yl]-2-methylpentan-1-one
CID 44536974
4-(4-Chlorophenyl)-1-[2-[(4-fluorophenyl)-phenylmethoxy]ethyl]piperidin-4-ol
CID 46231271
1-(2-Benzhydryloxyethyl)-4-(4-chlorophenyl)piperidin-4-ol
CID 46231272
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 12634886
Piperidine, 1-(2-(alpha-(p-chlorophenyl)-alpha-methylbenzyloxy)ethyl)-
CID 3064275
1-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-4-[3-(4-chlorophenyl)propyl]piperazine
CID 3253067
1-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 4453290
1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)-3-fluoropiperidine
CID 134827914
cis-1-(2-((4-Chlorophenyl)(phenyl)methoxy)ethyl)-3,5-difluoropiperidine
CID 134827937
1-(4-Chlorophenyl)-2-(4-phenylpiperidin-1-yl)ethyl (e)-3-(4-fluorophenyl)acrylate
CID 167993385
1-[2-[(2-Chloro-4-fluorophenyl)methoxymethyl]morpholin-4-yl]-2-(2-methylphenyl)ethanone
CID 42691674
1-{4-[2-(4-Chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-YL}-2,2-dimethylpropan-1-one
CID 46090311

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone (CID 22058286) is 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone is CC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2cccc(F)c2)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The InChIKey is XOZMPVVKZNZZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO3/c1-20(31)30-15-14-27(23-10-12-24(28)13-11-23,33-19-21-6-3-2-4-7-21)26(17-30)32-18-22-8-5-9-25(29)16-22/h2-13,16,26H,14-15,17-19H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone has a molecular weight of 467.97 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-3-[(3-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 22058286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).