4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid

C38H37F9N4O5 — CID 25217856

About 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid

4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid (PubChem CID 25217856) has the molecular formula C38H37F9N4O5 and a molecular weight of 800.72 g/mol. Its IUPAC name is 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid
• PubChem CID: 25217856
• Molecular Formula: C38H37F9N4O5
• Molecular Weight: 800.72 g/mol
• Exact Mass: 800.26
• IUPAC Name: 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid
• SMILES: COc1ccc(C(C)OCCCC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C38H37F9N4O5/c1-23(56-11-3-4-34(52)53)25-5-8-33(54-2)32(17-25)31-7-6-27(36(39,40)41)16-26(31)22-51(35-48-19-30(20-49-35)50-9-12-55-13-10-50)21-24-14-28(37(42,43)44)18-29(15-24)38(45,46)47/h5-8,14-20,23H,3-4,9-13,21-22H2,1-2H3,(H,52,53)
• InChIKey: YDCQURRQXIDFSP-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.72
LogP ≤ 5	9.19
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 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid?

The IUPAC name of 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid (CID 25217856) is 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid.

What is the SMILES notation for 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid?

The canonical SMILES for 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid is COc1ccc(C(C)OCCCC(=O)O)cc1-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 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid?

The InChIKey is YDCQURRQXIDFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F9N4O5/c1-23(56-11-3-4-34(52)53)25-5-8-33(54-2)32(17-25)31-7-6-27(36(39,40)41)16-26(31)22-51(35-48-19-30(20-49-35)50-9-12-55-13-10-50)21-24-14-28(37(42,43)44)18-29(15-24)38(45,46)47/h5-8,14-20,23H,3-4,9-13,21-22H2,1-2H3,(H,52,53).

What are the key properties of 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid?

4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid has a molecular weight of 800.72 g/mol, XLogP of 9.19, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]ethoxy]butanoic acid is sourced from PubChem (CID 25217856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).