6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

C24H30ClF3N4O3 — CID 129198073

About 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one

6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (PubChem CID 129198073) has the molecular formula C24H30ClF3N4O3 and a molecular weight of 514.98 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
• PubChem CID: 129198073
• Molecular Formula: C24H30ClF3N4O3
• Molecular Weight: 514.98 g/mol
• Exact Mass: 514.20
• IUPAC Name: 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one
• SMILES: CC(C)(O)CN1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1
• InChI: InChI=1S/C24H30ClF3N4O3/c1-23(2,35)16-30-10-12-31(13-11-30)22(34)15-32-20(4-3-9-24(26,27)28)29-19(14-21(32)33)17-5-7-18(25)8-6-17/h5-8,14,35H,3-4,9-13,15-16H2,1-2H3
• InChIKey: JHTKSXALMAHOTJ-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.98
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?

The IUPAC name of 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one (CID 129198073) is 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one.

What is the SMILES notation for 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?

The canonical SMILES for 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is CC(C)(O)CN1CCN(C(=O)Cn2c(CCCC(F)(F)F)nc(-c3ccc(Cl)cc3)cc2=O)CC1.

What is the InChIKey of 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?

The InChIKey is JHTKSXALMAHOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF3N4O3/c1-23(2,35)16-30-10-12-31(13-11-30)22(34)15-32-20(4-3-9-24(26,27)28)29-19(14-21(32)33)17-5-7-18(25)8-6-17/h5-8,14,35H,3-4,9-13,15-16H2,1-2H3.

What are the key properties of 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one?

6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one has a molecular weight of 514.98 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-3-[2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-2-oxoethyl]-2-(4,4,4-trifluorobutyl)pyrimidin-4-one is sourced from PubChem (CID 129198073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).