1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one

C23H32F3N5O — CID 15949564

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one (PubChem CID 15949564) has the molecular formula C23H32F3N5O and a molecular weight of 451.54 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one
• PubChem CID: 15949564
• Molecular Formula: C23H32F3N5O
• Molecular Weight: 451.54 g/mol
• Exact Mass: 451.26
• IUPAC Name: 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one
• SMILES: Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1
• InChI: InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3
• InChIKey: RLMADYPUXGWZSL-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 54.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one?

The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one (CID 15949564) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one.

What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one?

The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one is Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1.

What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one?

The InChIKey is RLMADYPUXGWZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N5O/c1-17-7-10-31(20(32)15-17)9-6-5-8-29-11-13-30(14-12-29)19-16-18(23(24,25)26)27-21(28-19)22(2,3)4/h7,10,15-16H,5-6,8-9,11-14H2,1-4H3.

What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one?

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one has a molecular weight of 451.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyridin-2-one is sourced from PubChem (CID 15949564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).