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

C29H27F9N4O4 — CID 86626836

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

4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid (PubChem CID 86626836) has the molecular formula C29H27F9N4O4 and a molecular weight of 666.54 g/mol. Its IUPAC name is 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid
• PubChem CID: 86626836
• Molecular Formula: C29H27F9N4O4
• Molecular Weight: 666.54 g/mol
• Exact Mass: 666.19
• IUPAC Name: 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncc(N2CCOCC2)cn1
• InChI: InChI=1S/C29H27F9N4O4/c30-27(31,32)20-3-4-24(46-7-1-2-25(43)44)19(12-20)17-42(26-39-14-23(15-40-26)41-5-8-45-9-6-41)16-18-10-21(28(33,34)35)13-22(11-18)29(36,37)38/h3-4,10-15H,1-2,5-9,16-17H2,(H,43,44)
• InChIKey: NSAIRGSYKFLHAA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.54
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid (CID 86626836) is 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid.

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

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

The InChIKey is NSAIRGSYKFLHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F9N4O4/c30-27(31,32)20-3-4-24(46-7-1-2-25(43)44)19(12-20)17-42(26-39-14-23(15-40-26)41-5-8-45-9-6-41)16-18-10-21(28(33,34)35)13-22(11-18)29(36,37)38/h3-4,10-15H,1-2,5-9,16-17H2,(H,43,44).

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

4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid has a molecular weight of 666.54 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenoxy]butanoic acid is sourced from PubChem (CID 86626836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).