[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone

C29H40FN3O3 — CID 138672786

IUPAC[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4C)cc3)nc2)CC1
InChIInChI=1S/C29H40FN3O3/c1-4-29(30,5-2)20-32-14-12-22(13-15-32)19-36-26-10-11-27(31-17-26)23-6-8-24(9-7-23)28(35)33-18-25(34)16-21(33)3/h6-11,17,21-22,25,34H,4-5,12-16,18-20H2,1-3H3
InChIKeyZDFFQMNVRQJMLG-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.96
Rot. Bonds9

About [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone

[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone (PubChem CID 138672786) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
PubChem CID138672786
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC Name[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4C)cc3)nc2)CC1
InChIInChI=1S/C29H40FN3O3/c1-4-29(30,5-2)20-32-14-12-22(13-15-32)19-36-26-10-11-27(31-17-26)23-6-8-24(9-7-23)28(35)33-18-25(34)16-21(33)3/h6-11,17,21-22,25,34H,4-5,12-16,18-20H2,1-3H3
InChIKeyZDFFQMNVRQJMLG-UHFFFAOYSA-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

(4R)-4-hydroxy-1-[4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]pyrrolidine-2-carboxamide
CID 138672719
(2S,4R)-1-[4-[5-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 129119702
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorophenyl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 90017668
(2S,4R)-1-[4-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]-3-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118119098
1-[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]-2-fluorobenzoyl]-4-hydroxy-2-methylpyrrolidine-2-carboxylic acid
CID 118109978
[6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-pyridinyl]-(3-hydroxypiperidin-1-yl)methanone
CID 90017119
methyl (2S,4R)-1-[2-[4-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 118109798
(2S,4R)-1-[4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118147792
(2S,4R)-1-[2-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 118109799
1-[3-fluoro-4-[5-[[1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-pyridinyl]benzoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 118109747
[4-[6-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-3-pyridinyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 90018763
methyl 6-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]pyridine-3-carboxylate
CID 90017587

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
The IUPAC name of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone (CID 138672786) is [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CC(O)CC4C)cc3)nc2)CC1.
What is the InChIKey of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
The InChIKey is ZDFFQMNVRQJMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-4-29(30,5-2)20-32-14-12-22(13-15-32)19-36-26-10-11-27(31-17-26)23-6-8-24(9-7-23)28(35)33-18-25(34)16-21(33)3/h6-11,17,21-22,25,34H,4-5,12-16,18-20H2,1-3H3.
What are the key properties of [4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone?
[4-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-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-[5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-pyridinyl]phenyl]-(4-hydroxy-2-methylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 138672786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).