(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone

C29H36F3N3O3 — CID 90017000

IUPAC(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1)N1CCCC(O)C1
InChIInChI=1S/C29H36F3N3O3/c30-29(31,32)28(12-2-13-28)20-34-15-10-21(11-16-34)19-38-26-9-8-24(17-33-26)22-4-6-23(7-5-22)27(37)35-14-1-3-25(36)18-35/h4-9,17,21,25,36H,1-3,10-16,18-20H2
InChIKeyCXBQSSPEWXGBAX-UHFFFAOYSA-N
MW531.62 g/mol
LogP5.17
Rot. Bonds7

About (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone

(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone (PubChem CID 90017000) has the molecular formula C29H36F3N3O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
PubChem CID90017000
Molecular FormulaC29H36F3N3O3
Molecular Weight531.62 g/mol
Exact Mass531.27
IUPAC Name(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1)N1CCCC(O)C1
InChIInChI=1S/C29H36F3N3O3/c30-29(31,32)28(12-2-13-28)20-34-15-10-21(11-16-34)19-38-26-9-8-24(17-33-26)22-4-6-23(7-5-22)27(37)35-14-1-3-25(36)18-35/h4-9,17,21,25,36H,1-3,10-16,18-20H2
InChIKeyCXBQSSPEWXGBAX-UHFFFAOYSA-N
XLogP5.17
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017566
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017622
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
(3-hydroxypyrrolidin-1-yl)-[4-[2-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]pyrimidin-5-yl]phenyl]methanone
CID 118126271
[3-fluoro-4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 90018474
[4-[3-fluoro-4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017197
[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90018763
4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoic acid
CID 90017570
[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 90017933
4-hydroxy-2-methyl-1-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 118109892
1-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 90017310

Frequently Asked Questions

What is the IUPAC name of (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
The IUPAC name of (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone (CID 90017000) is (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone.
What is the SMILES notation for (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
The canonical SMILES for (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone is O=C(c1ccc(-c2ccc(OCC3CCN(CC4(C(F)(F)F)CCC4)CC3)nc2)cc1)N1CCCC(O)C1.
What is the InChIKey of (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
The InChIKey is CXBQSSPEWXGBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N3O3/c30-29(31,32)28(12-2-13-28)20-34-15-10-21(11-16-34)19-38-26-9-8-24(17-33-26)22-4-6-23(7-5-22)27(37)35-14-1-3-25(36)18-35/h4-9,17,21,25,36H,1-3,10-16,18-20H2.
What are the key properties of (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone?
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone has a molecular weight of 531.62 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone is sourced from PubChem (CID 90017000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).