tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate

C34H38F9N5O3 — CID 142759712

About tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate

tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate (PubChem CID 142759712) has the molecular formula C34H38F9N5O3 and a molecular weight of 735.69 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate
• PubChem CID: 142759712
• Molecular Formula: C34H38F9N5O3
• Molecular Weight: 735.69 g/mol
• Exact Mass: 735.28
• IUPAC Name: tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate
• SMILES: CC(C)(C)OC(=O)CCNCCc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C34H38F9N5O3/c1-31(2,3)51-29(49)7-9-44-8-6-23-4-5-25(32(35,36)37)16-24(23)21-48(30-45-18-28(19-46-30)47-10-12-50-13-11-47)20-22-14-26(33(38,39)40)17-27(15-22)34(41,42)43/h4-5,14-19,44H,6-13,20-21H2,1-3H3
• InChIKey: ILZSWIRJLSAVTB-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	7.44
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 tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate (CID 142759712) is tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate.

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

The canonical SMILES for tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate is CC(C)(C)OC(=O)CCNCCc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1.

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

The InChIKey is ILZSWIRJLSAVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F9N5O3/c1-31(2,3)51-29(49)7-9-44-8-6-23-4-5-25(32(35,36)37)16-24(23)21-48(30-45-18-28(19-46-30)47-10-12-50-13-11-47)20-22-14-26(33(38,39)40)17-27(15-22)34(41,42)43/h4-5,14-19,44H,6-13,20-21H2,1-3H3.

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

tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate has a molecular weight of 735.69 g/mol, XLogP of 7.44, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]ethylamino]propanoate is sourced from PubChem (CID 142759712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).