ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate

C40H44F6N4O5 — CID 86626898

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

ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate (PubChem CID 86626898) has the molecular formula C40H44F6N4O5 and a molecular weight of 774.80 g/mol. Its IUPAC name is ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate
• PubChem CID: 86626898
• Molecular Formula: C40H44F6N4O5
• Molecular Weight: 774.80 g/mol
• Exact Mass: 774.32
• IUPAC Name: ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1cc(CN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2OC)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C40H44F6N4O5/c1-5-54-37(51)7-6-14-55-33-18-27(17-31(21-33)40(44,45)46)24-50(38-47-22-32(23-48-38)49-12-15-53-16-13-49)25-29-19-30(39(41,42)43)9-10-34(29)35-20-28(26(2)3)8-11-36(35)52-4/h8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3
• InChIKey: YSEJZFYQTOGFQX-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 86.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.80
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate (CID 86626898) is ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate.

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

The canonical SMILES for ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate is CCOC(=O)CCCOc1cc(CN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2OC)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.

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

The InChIKey is YSEJZFYQTOGFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F6N4O5/c1-5-54-37(51)7-6-14-55-33-18-27(17-31(21-33)40(44,45)46)24-50(38-47-22-32(23-48-38)49-12-15-53-16-13-49)25-29-19-30(39(41,42)43)9-10-34(29)35-20-28(26(2)3)8-11-36(35)52-4/h8-11,17-23,26H,5-7,12-16,24-25H2,1-4H3.

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

ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate has a molecular weight of 774.80 g/mol, XLogP of 9.08, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)phenoxy]butanoate is sourced from PubChem (CID 86626898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).