3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

C32H38F4N2O7 — CID 70094281

About 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70094281) has the molecular formula C32H38F4N2O7 and a molecular weight of 638.66 g/mol. Its IUPAC name is 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 70094281
• Molecular Formula: C32H38F4N2O7
• Molecular Weight: 638.66 g/mol
• Exact Mass: 638.26
• IUPAC Name: 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCNCC(O)COc2ccccc2OC)C1c1cccc(F)c1
• InChI: InChI=1S/C32H38F4N2O7/c1-20-26(27(21-11-10-12-22(33)17-21)28(30(40)43-3)29(38-20)32(34,35)36)31(41)44-16-9-5-4-8-15-37-18-23(39)19-45-25-14-7-6-13-24(25)42-2/h6-7,10-14,17,23,27,37-39H,4-5,8-9,15-16,18-19H2,1-3H3
• InChIKey: RYXMNWOHDRHBQM-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 115.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.66
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
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 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 70094281) is 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C(F)(F)F)NC(C)=C(C(=O)OCCCCCCNCC(O)COc2ccccc2OC)C1c1cccc(F)c1.

What is the InChIKey of 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is RYXMNWOHDRHBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F4N2O7/c1-20-26(27(21-11-10-12-22(33)17-21)28(30(40)43-3)29(38-20)32(34,35)36)31(41)44-16-9-5-4-8-15-37-18-23(39)19-45-25-14-7-6-13-24(25)42-2/h6-7,10-14,17,23,27,37-39H,4-5,8-9,15-16,18-19H2,1-3H3.

What are the key properties of 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 638.66 g/mol, XLogP of 4.92, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[6-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]hexyl] 5-O-methyl 4-(3-fluorophenyl)-2-methyl-6-(trifluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70094281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).