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

C31H25F9N4O2 — CID 86626865

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

2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol (PubChem CID 86626865) has the molecular formula C31H25F9N4O2 and a molecular weight of 656.55 g/mol. Its IUPAC name is 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol.

Molecular Properties

• Compound Name: 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol
• PubChem CID: 86626865
• Molecular Formula: C31H25F9N4O2
• Molecular Weight: 656.55 g/mol
• Exact Mass: 656.18
• IUPAC Name: 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol
• SMILES: Oc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C31H25F9N4O2/c32-29(33,34)21-5-6-25(26-3-1-2-4-27(26)45)20(13-21)18-44(28-41-15-24(16-42-28)43-7-9-46-10-8-43)17-19-11-22(30(35,36)37)14-23(12-19)31(38,39)40/h1-6,11-16,45H,7-10,17-18H2
• InChIKey: COTXCWYZJUZTAG-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.55
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol (CID 86626865) is 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol.

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

The canonical SMILES for 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol is Oc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

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

The InChIKey is COTXCWYZJUZTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F9N4O2/c32-29(33,34)21-5-6-25(26-3-1-2-4-27(26)45)20(13-21)18-44(28-41-15-24(16-42-28)43-7-9-46-10-8-43)17-19-11-22(30(35,36)37)14-23(12-19)31(38,39)40/h1-6,11-16,45H,7-10,17-18H2.

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

2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol has a molecular weight of 656.55 g/mol, XLogP of 7.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 86626865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).