[1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate

C49H46F6N8O4S — CID 87559295

About [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate

[1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 87559295) has the molecular formula C49H46F6N8O4S and a molecular weight of 957.01 g/mol. Its IUPAC name is [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate
• PubChem CID: 87559295
• Molecular Formula: C49H46F6N8O4S
• Molecular Weight: 957.01 g/mol
• Exact Mass: 956.33
• IUPAC Name: [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate
• SMILES: NCC1CCN(c2nccc(-c3ccc4cc(-c5ccccc5)ccc4c3)n2)CC1.O=C(NCC1CCN(c2nccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)n2)CC1)C(F)(F)F
• InChI: InChI=1S/C26H26N4.C23H20F6N4O4S/c27-18-19-11-14-30(15-12-19)26-28-13-10-25(29-26)24-9-8-22-16-21(6-7-23(22)17-24)20-4-2-1-3-5-20;24-22(25,26)20(34)31-13-14-6-9-33(10-7-14)21-30-8-5-19(32-21)17-2-1-16-12-18(4-3-15(16)11-17)37-38(35,36)23(27,28)29/h1-10,13,16-17,19H,11-12,14-15,18,27H2;1-5,8,11-12,14H,6-7,9-10,13H2,(H,31,34)
• InChIKey: PDXYLNMHZGSTKP-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 156.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.01
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?

The IUPAC name of [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate (CID 87559295) is [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate.

What is the SMILES notation for [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?

The canonical SMILES for [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate is NCC1CCN(c2nccc(-c3ccc4cc(-c5ccccc5)ccc4c3)n2)CC1.O=C(NCC1CCN(c2nccc(-c3ccc4cc(OS(=O)(=O)C(F)(F)F)ccc4c3)n2)CC1)C(F)(F)F.

What is the InChIKey of [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?

The InChIKey is PDXYLNMHZGSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4.C23H20F6N4O4S/c27-18-19-11-14-30(15-12-19)26-28-13-10-25(29-26)24-9-8-22-16-21(6-7-23(22)17-24)20-4-2-1-3-5-20;24-22(25,26)20(34)31-13-14-6-9-33(10-7-14)21-30-8-5-19(32-21)17-2-1-16-12-18(4-3-15(16)11-17)37-38(35,36)23(27,28)29/h1-10,13,16-17,19H,11-12,14-15,18,27H2;1-5,8,11-12,14H,6-7,9-10,13H2,(H,31,34).

What are the key properties of [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate?

[1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 957.01 g/mol, XLogP of 9.56, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(6-phenylnaphthalen-2-yl)pyrimidin-2-yl]piperidin-4-yl]methanamine;[6-[2-[4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]pyrimidin-4-yl]naphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87559295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).