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

C30H42FN3O3 — CID 134218766

IUPAC3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC(C)C(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIInChI=1S/C30H42FN3O3/c1-21(2)24(16-22-10-6-5-7-11-22)28(36)33-15-14-30(37,29(3,4)18-33)19-34-20-32-26(17-27(34)35)23-12-8-9-13-25(23)31/h8-9,12-13,17,20-22,24,37H,5-7,10-11,14-16,18-19H2,1-4H3
InChIKeyAKEGLLAPBKGVPJ-UHFFFAOYSA-N
MW511.68 g/mol
LogP5.28
Rot. Bonds7

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

3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 134218766) has the molecular formula C30H42FN3O3 and a molecular weight of 511.68 g/mol. Its IUPAC name is 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID134218766
Molecular FormulaC30H42FN3O3
Molecular Weight511.68 g/mol
Exact Mass511.32
IUPAC Name3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESCC(C)C(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1
InChIInChI=1S/C30H42FN3O3/c1-21(2)24(16-22-10-6-5-7-11-22)28(36)33-15-14-30(37,29(3,4)18-33)19-34-20-32-26(17-27(34)35)23-12-8-9-13-25(23)31/h8-9,12-13,17,20-22,24,37H,5-7,10-11,14-16,18-19H2,1-4H3
InChIKeyAKEGLLAPBKGVPJ-UHFFFAOYSA-N
XLogP5.28
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.68
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 134218766) is 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is CC(C)C(CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)C(C)(C)C1.
What is the InChIKey of 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is AKEGLLAPBKGVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42FN3O3/c1-21(2)24(16-22-10-6-5-7-11-22)28(36)33-15-14-30(37,29(3,4)18-33)19-34-20-32-26(17-27(34)35)23-12-8-9-13-25(23)31/h8-9,12-13,17,20-22,24,37H,5-7,10-11,14-16,18-19H2,1-4H3.
What are the key properties of 3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-[2-(cyclohexylmethyl)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one has a molecular weight of 511.68 g/mol, XLogP of 5.28, 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)-3-methylbutanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 134218766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).