[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol

C30H34F6N2O3 — CID 162581310

About [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol

[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol (PubChem CID 162581310) has the molecular formula C30H34F6N2O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol.

Molecular Properties

• Compound Name: [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol
• PubChem CID: 162581310
• Molecular Formula: C30H34F6N2O3
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.25
• IUPAC Name: [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol
• SMILES: COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(N(C)C)cc(C(F)(F)F)c1)C(O)OC
• InChI: InChI=1S/C30H34F6N2O3/c1-18(2)20-7-10-27(40-5)26(14-20)25-9-8-22(29(31,32)33)13-21(25)17-38(28(39)41-6)16-19-11-23(30(34,35)36)15-24(12-19)37(3)4/h7-15,18,28,39H,16-17H2,1-6H3
• InChIKey: JACQUWCDGSHFTK-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 45.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol?

The IUPAC name of [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol (CID 162581310) is [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol.

What is the SMILES notation for [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol?

The canonical SMILES for [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol is COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(N(C)C)cc(C(F)(F)F)c1)C(O)OC.

What is the InChIKey of [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol?

The InChIKey is JACQUWCDGSHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6N2O3/c1-18(2)20-7-10-27(40-5)26(14-20)25-9-8-22(29(31,32)33)13-21(25)17-38(28(39)41-6)16-19-11-23(30(34,35)36)15-24(12-19)37(3)4/h7-15,18,28,39H,16-17H2,1-6H3.

What are the key properties of [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol?

[[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol has a molecular weight of 584.60 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[3-(dimethylamino)-5-(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]amino]-methoxymethanol is sourced from PubChem (CID 162581310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).