[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C29H40FN3O3 — CID 90018763

IUPAC[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)cn2)CC1
InChIInChI=1S/C29H40FN3O3/c1-3-29(30,4-2)21-32-16-13-22(14-17-32)20-36-27-12-11-25(18-31-27)23-7-9-24(10-8-23)28(35)33-15-5-6-26(34)19-33/h7-12,18,22,26,34H,3-6,13-17,19-21H2,1-2H3/t26-/m1/s1
InChIKeyYCHRFHMNGKFWPI-AREMUKBSSA-N
MW497.66 g/mol
LogP4.96
Rot. Bonds9

About [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 90018763) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
PubChem CID90018763
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC Name[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)cn2)CC1
InChIInChI=1S/C29H40FN3O3/c1-3-29(30,4-2)21-32-16-13-22(14-17-32)20-36-27-12-11-25(18-31-27)23-7-9-24(10-8-23)28(35)33-15-5-6-26(34)19-33/h7-12,18,22,26,34H,3-6,13-17,19-21H2,1-2H3/t26-/m1/s1
InChIKeyYCHRFHMNGKFWPI-AREMUKBSSA-N
XLogP4.96
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.96
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
(3-hydroxypiperidin-1-yl)-[4-[6-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017000
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-[6-[[1-[[1-(trifluoromethyl)cyclohexyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 90017622
1-[1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]phenyl]ethenyl]piperidin-3-ol
CID 146229085
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 72699662
1-[1-[4-[6-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-3-pyridinyl]phenyl]ethenyl]piperidin-3-ol
CID 146228805
pyrrolidin-1-yl-[4-[6-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]methanone
CID 146229160
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119
2-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-5-(3-fluorophenyl)pyridine
CID 141382294
(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-[6-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]pyridazin-3-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 134420781

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 90018763) is [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCC[C@@H](O)C4)cc3)cn2)CC1.
What is the InChIKey of [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is YCHRFHMNGKFWPI-AREMUKBSSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-3-29(30,4-2)21-32-16-13-22(14-17-32)20-36-27-12-11-25(18-31-27)23-7-9-24(10-8-23)28(35)33-15-5-6-26(34)19-33/h7-12,18,22,26,34H,3-6,13-17,19-21H2,1-2H3/t26-/m1/s1.
What are the key properties of [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 497.66 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 90018763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).