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

C28H36FN3O3 — CID 134218666

IUPAC3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESC=CC[C@H](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/t22-/m1/s1
InChIKeyUNEBZWGBLIVBRP-JOCHJYFZSA-N
MW481.61 g/mol
LogP4.57
Rot. Bonds8

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

3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (PubChem CID 134218666) has the molecular formula C28H36FN3O3 and a molecular weight of 481.61 g/mol. Its IUPAC name is 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
PubChem CID134218666
Molecular FormulaC28H36FN3O3
Molecular Weight481.61 g/mol
Exact Mass481.27
IUPAC Name3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
SMILESC=CC[C@H](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/t22-/m1/s1
InChIKeyUNEBZWGBLIVBRP-JOCHJYFZSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one (CID 134218666) is 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is C=CC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1.
What is the InChIKey of 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
The InChIKey is UNEBZWGBLIVBRP-JOCHJYFZSA-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/t22-/m1/s1.
What are the key properties of 3-[[1-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one?
3-[[1-[(2R)-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-[(2R)-2-(cyclohexylmethyl)pent-4-enoyl]-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one is sourced from PubChem (CID 134218666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).