[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

C26H20F12N4O4S — CID 86626837

About [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate

[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (PubChem CID 86626837) has the molecular formula C26H20F12N4O4S and a molecular weight of 712.51 g/mol. Its IUPAC name is [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
• PubChem CID: 86626837
• Molecular Formula: C26H20F12N4O4S
• Molecular Weight: 712.51 g/mol
• Exact Mass: 712.10
• IUPAC Name: [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1)C(F)(F)F
• InChI: InChI=1S/C26H20F12N4O4S/c27-23(28,29)17-1-2-21(46-47(43,44)26(36,37)38)16(9-17)14-42(22-39-11-20(12-40-22)41-3-5-45-6-4-41)13-15-7-18(24(30,31)32)10-19(8-15)25(33,34)35/h1-2,7-12H,3-6,13-14H2
• InChIKey: MISFGGHTMBXSPA-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 84.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?

The IUPAC name of [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate (CID 86626837) is [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?

The canonical SMILES for [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1)C(F)(F)F.

What is the InChIKey of [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?

The InChIKey is MISFGGHTMBXSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F12N4O4S/c27-23(28,29)17-1-2-21(46-47(43,44)26(36,37)38)16(9-17)14-42(22-39-11-20(12-40-22)41-3-5-45-6-4-41)13-15-7-18(24(30,31)32)10-19(8-15)25(33,34)35/h1-2,7-12H,3-6,13-14H2.

What are the key properties of [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate?

[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate has a molecular weight of 712.51 g/mol, XLogP of 6.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 86626837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).