4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine

C32H40F4N2O — CID 146229081

IUPAC4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine
SMILESC=C(Cc1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2)cc1)N1CCCCC1
InChIInChI=1S/C32H40F4N2O/c1-24(38-16-3-2-4-17-38)20-25-6-8-27(9-7-25)28-10-11-30(29(33)21-28)39-22-26-12-18-37(19-13-26)23-31(14-5-15-31)32(34,35)36/h6-11,21,26H,1-5,12-20,22-23H2
InChIKeyXKCMGQFZEKWTSU-UHFFFAOYSA-N
MW544.68 g/mol
LogP7.86
Rot. Bonds9

About 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine

4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine (PubChem CID 146229081) has the molecular formula C32H40F4N2O and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine.

Molecular Properties

Compound Name4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine
PubChem CID146229081
Molecular FormulaC32H40F4N2O
Molecular Weight544.68 g/mol
Exact Mass544.31
IUPAC Name4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine
SMILESC=C(Cc1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2)cc1)N1CCCCC1
InChIInChI=1S/C32H40F4N2O/c1-24(38-16-3-2-4-17-38)20-25-6-8-27(9-7-25)28-10-11-30(29(33)21-28)39-22-26-12-18-37(19-13-26)23-31(14-5-15-31)32(34,35)36/h6-11,21,26H,1-5,12-20,22-23H2
InChIKeyXKCMGQFZEKWTSU-UHFFFAOYSA-N
XLogP7.86
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017197
[2-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90018718
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine
CID 146229037
[3-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 90018249
(2S)-1-[2-fluoro-4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 134420595
(2S)-1-[5-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxamide
CID 90017859
[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017586
(2S)-N-[2-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017715
[3-fluoro-4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 141382293
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
[4-[2,3-difluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90032122

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine?
The IUPAC name of 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine (CID 146229081) is 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine.
What is the SMILES notation for 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine?
The canonical SMILES for 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine is C=C(Cc1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2)cc1)N1CCCCC1.
What is the InChIKey of 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine?
The InChIKey is XKCMGQFZEKWTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N2O/c1-24(38-16-3-2-4-17-38)20-25-6-8-27(9-7-25)28-10-11-30(29(33)21-28)39-22-26-12-18-37(19-13-26)23-31(14-5-15-31)32(34,35)36/h6-11,21,26H,1-5,12-20,22-23H2.
What are the key properties of 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine?
4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine has a molecular weight of 544.68 g/mol, XLogP of 7.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine is sourced from PubChem (CID 146229081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).