[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide

C28H23F9N2O — CID 86626887

About [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide

[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide (PubChem CID 86626887) has the molecular formula C28H23F9N2O and a molecular weight of 574.49 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
• PubChem CID: 86626887
• Molecular Formula: C28H23F9N2O
• Molecular Weight: 574.49 g/mol
• Exact Mass: 574.17
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C#N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H23F9N2O/c1-16(2)18-4-7-25(40-3)24(11-18)23-6-5-20(26(29,30)31)10-19(23)14-39(15-38)13-17-8-21(27(32,33)34)12-22(9-17)28(35,36)37/h4-12,16H,13-14H2,1-3H3
• InChIKey: JSNSTVUOAXSXDA-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 36.26 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.49
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide (CID 86626887) is [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(C#N)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide?

The InChIKey is JSNSTVUOAXSXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F9N2O/c1-16(2)18-4-7-25(40-3)24(11-18)23-6-5-20(26(29,30)31)10-19(23)14-39(15-38)13-17-8-21(27(32,33)34)12-22(9-17)28(35,36)37/h4-12,16H,13-14H2,1-3H3.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide?

[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide has a molecular weight of 574.49 g/mol, XLogP of 9.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]cyanamide is sourced from PubChem (CID 86626887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).