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

C27H27ClFNO3 — CID 22058280

IUPAC1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(F)cc2)C1
InChIInChI=1S/C27H27ClFNO3/c1-20(31)30-16-15-27(23-9-11-24(28)12-10-23,33-19-21-5-3-2-4-6-21)26(17-30)32-18-22-7-13-25(29)14-8-22/h2-14,26H,15-19H2,1H3
InChIKeyJQVCSJNEOXGWTR-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.73
Rot. Bonds7

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

1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone (PubChem CID 22058280) has the molecular formula C27H27ClFNO3 and a molecular weight of 467.97 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
PubChem CID22058280
Molecular FormulaC27H27ClFNO3
Molecular Weight467.97 g/mol
Exact Mass467.17
IUPAC Name1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(F)cc2)C1
InChIInChI=1S/C27H27ClFNO3/c1-20(31)30-16-15-27(23-9-11-24(28)12-10-23,33-19-21-5-3-2-4-6-21)26(17-30)32-18-22-7-13-25(29)14-8-22/h2-14,26H,15-19H2,1H3
InChIKeyJQVCSJNEOXGWTR-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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone (CID 22058280) is 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone is CC(=O)N1CCC(OCc2ccccc2)(c2ccc(Cl)cc2)C(OCc2ccc(F)cc2)C1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
The InChIKey is JQVCSJNEOXGWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO3/c1-20(31)30-16-15-27(23-9-11-24(28)12-10-23,33-19-21-5-3-2-4-6-21)26(17-30)32-18-22-7-13-25(29)14-8-22/h2-14,26H,15-19H2,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)-3-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone?
1-[4-(4-chlorophenyl)-3-[(4-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-[(4-fluorophenyl)methoxy]-4-phenylmethoxypiperidin-1-yl]ethanone is sourced from PubChem (CID 22058280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).