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

C28H38FN3O3 — CID 134210111

IUPAC3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1)C1CCCCC1
InChIInChI=1S/C28H38FN3O3/c1-20(21-9-5-4-6-10-21)15-25(33)31-14-13-28(35,27(2,3)17-31)18-32-19-30-24(16-26(32)34)22-11-7-8-12-23(22)29/h7-8,11-12,16,19-21,35H,4-6,9-10,13-15,17-18H2,1-3H3
InChIKeyPBFLCYRZFKIERV-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.65
Rot. Bonds6

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

3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 134210111) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID134210111
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Name3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC(CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1)C1CCCCC1
InChIInChI=1S/C28H38FN3O3/c1-20(21-9-5-4-6-10-21)15-25(33)31-14-13-28(35,27(2,3)17-31)18-32-19-30-24(16-26(32)34)22-11-7-8-12-23(22)29/h7-8,11-12,16,19-21,35H,4-6,9-10,13-15,17-18H2,1-3H3
InChIKeyPBFLCYRZFKIERV-UHFFFAOYSA-N
XLogP4.65
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 134210111) is 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is CC(CC(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1)C1CCCCC1.
What is the InChIKey of 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is PBFLCYRZFKIERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-20(21-9-5-4-6-10-21)15-25(33)31-14-13-28(35,27(2,3)17-31)18-32-19-30-24(16-26(32)34)22-11-7-8-12-23(22)29/h7-8,11-12,16,19-21,35H,4-6,9-10,13-15,17-18H2,1-3H3.
What are the key properties of 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 483.63 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-cyclohexylbutanoyl)-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 134210111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).