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

C38H37F9N4O4 — CID 25217857

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

4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid (PubChem CID 25217857) has the molecular formula C38H37F9N4O4 and a molecular weight of 784.72 g/mol. Its IUPAC name is 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid
• PubChem CID: 25217857
• Molecular Formula: C38H37F9N4O4
• Molecular Weight: 784.72 g/mol
• Exact Mass: 784.27
• IUPAC Name: 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid
• SMILES: CC(C)c1ccc(OCCCC(=O)O)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c1
• InChI: InChI=1S/C38H37F9N4O4/c1-23(2)25-5-8-33(55-11-3-4-34(52)53)32(17-25)31-7-6-27(36(39,40)41)16-26(31)22-51(35-48-19-30(20-49-35)50-9-12-54-13-10-50)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: YAFQVEAXWOIBLV-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 88.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.72
LogP ≤ 5	9.61
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-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid?

The IUPAC name of 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid (CID 25217857) is 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid.

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

The canonical SMILES for 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid is CC(C)c1ccc(OCCCC(=O)O)c(-c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)c1.

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

The InChIKey is YAFQVEAXWOIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F9N4O4/c1-23(2)25-5-8-33(55-11-3-4-34(52)53)32(17-25)31-7-6-27(36(39,40)41)16-26(31)22-51(35-48-19-30(20-49-35)50-9-12-54-13-10-50)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-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid?

4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid has a molecular weight of 784.72 g/mol, XLogP of 9.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-propan-2-ylphenoxy]butanoic acid is sourced from PubChem (CID 25217857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).