3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide

C25H28FN5O2 — CID 122294494

About 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide

3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 122294494) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
• PubChem CID: 122294494
• Molecular Formula: C25H28FN5O2
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.22
• IUPAC Name: 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
• SMILES: Cc1cc(N2CCCCC2)nc(NCCNC(=O)c2cccc(Oc3ccc(F)cc3)c2)n1
• InChI: InChI=1S/C25H28FN5O2/c1-18-16-23(31-14-3-2-4-15-31)30-25(29-18)28-13-12-27-24(32)19-6-5-7-22(17-19)33-21-10-8-20(26)9-11-21/h5-11,16-17H,2-4,12-15H2,1H3,(H,27,32)(H,28,29,30)
• InChIKey: JBRJRZXMPZGZAN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?

The IUPAC name of 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide (CID 122294494) is 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide.

What is the SMILES notation for 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?

The canonical SMILES for 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide is Cc1cc(N2CCCCC2)nc(NCCNC(=O)c2cccc(Oc3ccc(F)cc3)c2)n1.

What is the InChIKey of 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?

The InChIKey is JBRJRZXMPZGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-18-16-23(31-14-3-2-4-15-31)30-25(29-18)28-13-12-27-24(32)19-6-5-7-22(17-19)33-21-10-8-20(26)9-11-21/h5-11,16-17H,2-4,12-15H2,1H3,(H,27,32)(H,28,29,30).

What are the key properties of 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide?

3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 449.53 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenoxy)-N-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 122294494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).