4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

C37H39F3N4O6 — CID 23641370

About 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (PubChem CID 23641370) has the molecular formula C37H39F3N4O6 and a molecular weight of 692.74 g/mol. Its IUPAC name is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• PubChem CID: 23641370
• Molecular Formula: C37H39F3N4O6
• Molecular Weight: 692.74 g/mol
• Exact Mass: 692.28
• IUPAC Name: 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
• SMILES: COc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)c(C)cc2OC)cc1OC
• InChI: InChI=1S/C37H39F3N4O6/c1-22(2)29-15-31(32(47-4)10-23(29)3)30-16-34(49-6)33(48-5)14-26(30)21-44(20-25-11-24(17-41)12-27(13-25)37(38,39)40)36-42-18-28(19-43-36)50-9-7-8-35(45)46/h10-16,18-19,22H,7-9,20-21H2,1-6H3,(H,45,46)
• InChIKey: SSNDDDDZWKANTP-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 127.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.74
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The IUPAC name of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid (CID 23641370) is 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid.

What is the SMILES notation for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The canonical SMILES for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is COc1cc(CN(Cc2cc(C#N)cc(C(F)(F)F)c2)c2ncc(OCCCC(=O)O)cn2)c(-c2cc(C(C)C)c(C)cc2OC)cc1OC.

What is the InChIKey of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

The InChIKey is SSNDDDDZWKANTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N4O6/c1-22(2)29-15-31(32(47-4)10-23(29)3)30-16-34(49-6)33(48-5)14-26(30)21-44(20-25-11-24(17-41)12-27(13-25)37(38,39)40)36-42-18-28(19-43-36)50-9-7-8-35(45)46/h10-16,18-19,22H,7-9,20-21H2,1-6H3,(H,45,46).

What are the key properties of 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid?

4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid has a molecular weight of 692.74 g/mol, XLogP of 7.94, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[3-cyano-5-(trifluoromethyl)phenyl]methyl-[[4,5-dimethoxy-2-(2-methoxy-4-methyl-5-propan-2-ylphenyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid is sourced from PubChem (CID 23641370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).