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

C31H31F9N4O4 — CID 86626835

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

ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate (PubChem CID 86626835) has the molecular formula C31H31F9N4O4 and a molecular weight of 694.59 g/mol. Its IUPAC name is ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate
• PubChem CID: 86626835
• Molecular Formula: C31H31F9N4O4
• Molecular Weight: 694.59 g/mol
• Exact Mass: 694.22
• IUPAC Name: ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C31H31F9N4O4/c1-2-47-27(45)4-3-9-48-26-6-5-22(29(32,33)34)14-21(26)19-44(28-41-16-25(17-42-28)43-7-10-46-11-8-43)18-20-12-23(30(35,36)37)15-24(13-20)31(38,39)40/h5-6,12-17H,2-4,7-11,18-19H2,1H3
• InChIKey: IHVFOWMEBOJAIW-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 77.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.59
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate (CID 86626835) is ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate.

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

The canonical SMILES for ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

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

The InChIKey is IHVFOWMEBOJAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F9N4O4/c1-2-47-27(45)4-3-9-48-26-6-5-22(29(32,33)34)14-21(26)19-44(28-41-16-25(17-42-28)43-7-10-46-11-8-43)18-20-12-23(30(35,36)37)15-24(13-20)31(38,39)40/h5-6,12-17H,2-4,7-11,18-19H2,1H3.

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

ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 694.59 g/mol, XLogP of 7.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 86626835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).