1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine

C32H40F4N2O — CID 146229037

IUPAC1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine
SMILESC=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F)N1CCCC(C)C1
InChIInChI=1S/C32H40F4N2O/c1-23-5-3-16-38(20-23)24(2)29-11-8-27(19-30(29)33)26-6-9-28(10-7-26)39-21-25-12-17-37(18-13-25)22-31(14-4-15-31)32(34,35)36/h6-11,19,23,25H,2-5,12-18,20-22H2,1H3
InChIKeyGENYNJCVVBTEGU-UHFFFAOYSA-N
MW544.68 g/mol
LogP8.02
Rot. Bonds8

About 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine

1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine (PubChem CID 146229037) has the molecular formula C32H40F4N2O and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine
PubChem CID146229037
Molecular FormulaC32H40F4N2O
Molecular Weight544.68 g/mol
Exact Mass544.31
IUPAC Name1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine
SMILESC=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F)N1CCCC(C)C1
InChIInChI=1S/C32H40F4N2O/c1-23-5-3-16-38(20-23)24(2)29-11-8-27(19-30(29)33)26-6-9-28(10-7-26)39-21-25-12-17-37(18-13-25)22-31(14-4-15-31)32(34,35)36/h6-11,19,23,25H,2-5,12-18,20-22H2,1H3
InChIKeyGENYNJCVVBTEGU-UHFFFAOYSA-N
XLogP8.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 90017586
[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
CID 162613575
4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine
CID 146229081
[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
1-[1-[2-fluoro-4-[5-[2-[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]ethyl]-2-pyridinyl]phenyl]ethenyl]pyrrolidin-3-amine
CID 138672726
(2S)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 118110012
[2-fluoro-4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 72700173
methyl 3-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoate
CID 90018128
(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,4R)-N-[2-fluoro-4-[5-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109814

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine?
The IUPAC name of 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine (CID 146229037) is 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine.
What is the SMILES notation for 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine?
The canonical SMILES for 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine is C=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)cc2)cc1F)N1CCCC(C)C1.
What is the InChIKey of 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine?
The InChIKey is GENYNJCVVBTEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F4N2O/c1-23-5-3-16-38(20-23)24(2)29-11-8-27(19-30(29)33)26-6-9-28(10-7-26)39-21-25-12-17-37(18-13-25)22-31(14-4-15-31)32(34,35)36/h6-11,19,23,25H,2-5,12-18,20-22H2,1H3.
What are the key properties of 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine?
1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine has a molecular weight of 544.68 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]-3-methylpiperidine is sourced from PubChem (CID 146229037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).