ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate

C36H42F9N5O3 — CID 142759729

About ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate

ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate (PubChem CID 142759729) has the molecular formula C36H42F9N5O3 and a molecular weight of 763.75 g/mol. Its IUPAC name is ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate.

Molecular Properties

• Compound Name: ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
• PubChem CID: 142759729
• Molecular Formula: C36H42F9N5O3
• Molecular Weight: 763.75 g/mol
• Exact Mass: 763.31
• IUPAC Name: ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate
• SMILES: CCOC(=O)CCCCCCNCCc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C36H42F9N5O3/c1-2-53-32(51)7-5-3-4-6-11-46-12-10-26-8-9-28(34(37,38)39)19-27(26)24-50(33-47-21-31(22-48-33)49-13-15-52-16-14-49)23-25-17-29(35(40,41)42)20-30(18-25)36(43,44)45/h8-9,17-22,46H,2-7,10-16,23-24H2,1H3
• InChIKey: SDLUZCCYNXAJHY-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.75
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	1
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 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

The IUPAC name of ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate (CID 142759729) is ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate.

What is the SMILES notation for ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

The canonical SMILES for ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate is CCOC(=O)CCCCCCNCCc1ccc(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 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

The InChIKey is SDLUZCCYNXAJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42F9N5O3/c1-2-53-32(51)7-5-3-4-6-11-46-12-10-26-8-9-28(34(37,38)39)19-27(26)24-50(33-47-21-31(22-48-33)49-13-15-52-16-14-49)23-25-17-29(35(40,41)42)20-30(18-25)36(43,44)45/h8-9,17-22,46H,2-7,10-16,23-24H2,1H3.

What are the key properties of ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate?

ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate has a molecular weight of 763.75 g/mol, XLogP of 8.22, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]heptanoate is sourced from PubChem (CID 142759729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).