3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

C28H36FN3O3 — CID 139346978

IUPAC3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESC=CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIInChI=1S/C28H36FN3O3/c1-2-8-22(17-21-9-4-3-5-10-21)27(34)31-15-13-28(35,14-16-31)19-32-20-30-25(18-26(32)33)23-11-6-7-12-24(23)29/h2,6-7,11-12,18,20-22,35H,1,3-5,8-10,13-17,19H2
InChIKeyUNEBZWGBLIVBRP-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.57
Rot. Bonds8

About 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 139346978) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID139346978
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESC=CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIInChI=1S/C28H36FN3O3/c1-2-8-22(17-21-9-4-3-5-10-21)27(34)31-15-13-28(35,14-16-31)19-32-20-30-25(18-26(32)33)23-11-6-7-12-24(23)29/h2,6-7,11-12,18,20-22,35H,1,3-5,8-10,13-17,19H2
InChIKeyUNEBZWGBLIVBRP-UHFFFAOYSA-N
XLogP4.57
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[1-(3-cyclohexyl-2-fluoropropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 134218773
N-benzyl-4-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxy-N-methylpiperidine-1-carboxamide
CID 139375551
3-[[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134209726
3-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-phenylpyrimidin-4-one
CID 134218547
6-(2-fluorophenyl)-3-[[(1S,5R)-8-hydroxy-3-[(2R)-2-methyl-3-phenylpropanoyl]-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrimidin-4-one
CID 166632793
[1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxypiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxo-3-pyridinyl] N-benzyl-N-tert-butylcarbamate
CID 175292027
1-[[(4S)-1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-(2-fluorophenyl)-6-oxopyridine-3-carboxylic acid
CID 134211869
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(1H-pyrazol-5-yl)pyrimidin-4-one
CID 139346927
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-(2-methoxyphenyl)pyrimidin-4-one
CID 134218638
1-[[(10R)-7-(3-cyclobutyl-2-methylpropanoyl)-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-4-(2-fluorophenyl)-N,N-dimethyl-6-oxopyridine-3-carboxamide
CID 139347063
3-[[1-(3-cyclohexyl-2-methylpropanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-pyrimidin-5-ylpyrimidin-4-one
CID 139346906
1-[[(4S)-1-[2-(cyclohexylmethyl)-3-hydroxypropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-N,N-dimethyl-6-oxo-4-phenylpyridine-3-carboxamide
CID 139346939

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 139346978) is 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is C=CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is UNEBZWGBLIVBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN3O3/c1-2-8-22(17-21-9-4-3-5-10-21)27(34)31-15-13-28(35,14-16-31)19-32-20-30-25(18-26(32)33)23-11-6-7-12-24(23)29/h2,6-7,11-12,18,20-22,35H,1,3-5,8-10,13-17,19H2.
What are the key properties of 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 481.61 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 139346978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).