3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

C29H40FN3O3 — CID 134218581

IUPAC3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIInChI=1S/C29H40FN3O3/c1-4-22(16-21-10-6-5-7-11-21)27(35)32-15-14-29(36,28(2,3)18-32)19-33-20-31-25(17-26(33)34)23-12-8-9-13-24(23)30/h8-9,12-13,17,20-22,36H,4-7,10-11,14-16,18-19H2,1-3H3
InChIKeyCMHASOWHQQWADJ-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.04
Rot. Bonds7

About 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one

3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 134218581) has the molecular formula C29H40FN3O3 and a molecular weight of 497.66 g/mol. Its IUPAC name is 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID134218581
Molecular FormulaC29H40FN3O3
Molecular Weight497.66 g/mol
Exact Mass497.31
IUPAC Name3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIInChI=1S/C29H40FN3O3/c1-4-22(16-21-10-6-5-7-11-21)27(35)32-15-14-29(36,28(2,3)18-32)19-33-20-31-25(17-26(33)34)23-12-8-9-13-24(23)30/h8-9,12-13,17,20-22,36H,4-7,10-11,14-16,18-19H2,1-3H3
InChIKeyCMHASOWHQQWADJ-UHFFFAOYSA-N
XLogP5.04
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one with MolForge

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Related Compounds

(R)-6-((2-(Dimethylamino)ethyl)(methyl)amino)-3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)pyrimidin-4(3H)-one
CID 134451444
(R)-3-((4-Hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-6-(phenylethynyl)pyrimidin-4(3H)-one
CID 134451418
US11053213, Example 119
CID 134209641
1-{[(4S)-1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl}-4-(2-fluorophenyl)-N,N-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 134209667
US11053213, Example 76
CID 134210111
US11053213, Example 51
CID 134218470
US11053213, Example 140
CID 134218536
US11053213, Example 141
CID 134218539
US11053213, Example 50
CID 134218547
US11053213, Example 78
CID 134218557
US11053213, Example 200
CID 134218564
US11053213, Example 110
CID 134218666

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 134218581) is 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is CCC(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1.
What is the InChIKey of 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is CMHASOWHQQWADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O3/c1-4-22(16-21-10-6-5-7-11-21)27(35)32-15-14-29(36,28(2,3)18-32)19-33-20-31-25(17-26(33)34)23-12-8-9-13-24(23)30/h8-9,12-13,17,20-22,36H,4-7,10-11,14-16,18-19H2,1-3H3.
What are the key properties of 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 497.66 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-(cyclohexylmethyl)butanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 134218581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).