[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone

C30H36F4N2O3 — CID 90017197

IUPAC[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2)cc1)N1CCCC(O)C1
InChIInChI=1S/C30H36F4N2O3/c31-26-17-24(22-4-6-23(7-5-22)28(38)36-14-1-3-25(37)18-36)8-9-27(26)39-19-21-10-15-35(16-11-21)20-29(12-2-13-29)30(32,33)34/h4-9,17,21,25,37H,1-3,10-16,18-20H2
InChIKeyIPMGPBCIQIWAAG-UHFFFAOYSA-N
MW548.62 g/mol
LogP5.91
Rot. Bonds7

About [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone

[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone (PubChem CID 90017197) has the molecular formula C30H36F4N2O3 and a molecular weight of 548.62 g/mol. Its IUPAC name is [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
PubChem CID90017197
Molecular FormulaC30H36F4N2O3
Molecular Weight548.62 g/mol
Exact Mass548.27
IUPAC Name[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2)cc1)N1CCCC(O)C1
InChIInChI=1S/C30H36F4N2O3/c31-26-17-24(22-4-6-23(7-5-22)28(38)36-14-1-3-25(37)18-36)8-9-27(26)39-19-21-10-15-35(16-11-21)20-29(12-2-13-29)30(32,33)34/h4-9,17,21,25,37H,1-3,10-16,18-20H2
InChIKeyIPMGPBCIQIWAAG-UHFFFAOYSA-N
XLogP5.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[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
[(3S)-3-hydroxypiperidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017566
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017000
(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118126271
[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
4-[[2-fluoro-4-[4-(2-piperidin-1-ylprop-2-enyl)phenyl]phenoxy]methyl]-1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidine
CID 146229081
[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 90018474
[(3S)-3-methylpyrrolidin-1-yl]-[4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]methanone
CID 162613575
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017622
(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
[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-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone (CID 90017197) is [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)c(F)c2)cc1)N1CCCC(O)C1.
What is the InChIKey of [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
The InChIKey is IPMGPBCIQIWAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F4N2O3/c31-26-17-24(22-4-6-23(7-5-22)28(38)36-14-1-3-25(37)18-36)8-9-27(26)39-19-21-10-15-35(16-11-21)20-29(12-2-13-29)30(32,33)34/h4-9,17,21,25,37H,1-3,10-16,18-20H2.
What are the key properties of [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone?
[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone has a molecular weight of 548.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 90017197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).