1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone

C27H26ClF2NO3 — CID 22058298

IUPAC1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(F)cc2F)C1
InChIInChI=1S/C27H26ClF2NO3/c1-19(32)31-14-13-27(22-8-10-23(28)11-9-22,34-17-20-5-3-2-4-6-20)26(16-31)33-18-21-7-12-24(29)15-25(21)30/h2-12,15,26H,13-14,16-18H2,1H3
InChIKeySOESUQBKHZKXJF-UHFFFAOYSA-N
MW485.96 g/mol
LogP5.87
Rot. Bonds7

About 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone

1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone (PubChem CID 22058298) has the molecular formula C27H26ClF2NO3 and a molecular weight of 485.96 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
PubChem CID22058298
Molecular FormulaC27H26ClF2NO3
Molecular Weight485.96 g/mol
Exact Mass485.16
IUPAC Name1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(F)cc2F)C1
InChIInChI=1S/C27H26ClF2NO3/c1-19(32)31-14-13-27(22-8-10-23(28)11-9-22,34-17-20-5-3-2-4-6-20)26(16-31)33-18-21-7-12-24(29)15-25(21)30/h2-12,15,26H,13-14,16-18H2,1H3
InChIKeySOESUQBKHZKXJF-UHFFFAOYSA-N
XLogP5.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.96
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone (CID 22058298) is 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone is CC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The InChIKey is SOESUQBKHZKXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2NO3/c1-19(32)31-14-13-27(22-8-10-23(28)11-9-22,34-17-20-5-3-2-4-6-20)26(16-31)33-18-21-7-12-24(29)15-25(21)30/h2-12,15,26H,13-14,16-18H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
1-[4-(4-chlorophenyl)-3-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone has a molecular weight of 485.96 g/mol, XLogP of 5.87, 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-[(2,4-difluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 22058298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).