5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid

C36H37F3N4O4 — CID 70646370

About 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid

5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid (PubChem CID 70646370) has the molecular formula C36H37F3N4O4 and a molecular weight of 646.71 g/mol. Its IUPAC name is 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid
• PubChem CID: 70646370
• Molecular Formula: C36H37F3N4O4
• Molecular Weight: 646.71 g/mol
• Exact Mass: 646.28
• IUPAC Name: 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCCC(=O)O)cn1
• InChI: InChI=1S/C36H37F3N4O4/c1-23(2)27-9-11-33(46-4)32(17-27)31-10-8-24(3)13-28(31)22-43(21-26-14-25(18-40)15-29(16-26)36(37,38)39)35-41-19-30(20-42-35)47-12-6-5-7-34(44)45/h8-11,13-17,19-20,23H,5-7,12,21-22H2,1-4H3,(H,44,45)
• InChIKey: KKQZEKUUGDCJNR-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 108.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.71
LogP ≤ 5	8.31
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 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid?

The IUPAC name of 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid (CID 70646370) is 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid.

What is the SMILES notation for 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid?

The canonical SMILES for 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid is COc1ccc(C(C)C)cc1-c1ccc(C)cc1CN(Cc1cc(C#N)cc(C(F)(F)F)c1)c1ncc(OCCCCC(=O)O)cn1.

What is the InChIKey of 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid?

The InChIKey is KKQZEKUUGDCJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O4/c1-23(2)27-9-11-33(46-4)32(17-27)31-10-8-24(3)13-28(31)22-43(21-26-14-25(18-40)15-29(16-26)36(37,38)39)35-41-19-30(20-42-35)47-12-6-5-7-34(44)45/h8-11,13-17,19-20,23H,5-7,12,21-22H2,1-4H3,(H,44,45).

What are the key properties of 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid?

5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid has a molecular weight of 646.71 g/mol, XLogP of 8.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-methylphenyl]methyl]amino]pyrimidin-5-yl]oxypentanoic acid is sourced from PubChem (CID 70646370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).