[(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C28H36F3N3O4 — CID 162603702

About [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 162603702) has the molecular formula C28H36F3N3O4 and a molecular weight of 535.61 g/mol. Its IUPAC name is [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 162603702
• Molecular Formula: C28H36F3N3O4
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.27
• IUPAC Name: [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: COCCOCCOc1ccc([C@H]2CCCC3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
• InChI: InChI=1S/C28H36F3N3O4/c1-19-20(2)25(38-16-15-37-14-13-36-3)9-8-23(19)24-6-4-5-22-18-33(11-12-34(22)24)27(35)21-7-10-26(32-17-21)28(29,30)31/h7-10,17,22,24H,4-6,11-16,18H2,1-3H3/t22?,24-/m1/s1
• InChIKey: IRBJMCYYOKKWNT-SYIFMXBLSA-N
• XLogP: 4.81
• TPSA: 64.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 162603702) is [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is COCCOCCOc1ccc([C@H]2CCCC3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.

What is the InChIKey of [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is IRBJMCYYOKKWNT-SYIFMXBLSA-N. The full InChI is InChI=1S/C28H36F3N3O4/c1-19-20(2)25(38-16-15-37-14-13-36-3)9-8-23(19)24-6-4-5-22-18-33(11-12-34(22)24)27(35)21-7-10-26(32-17-21)28(29,30)31/h7-10,17,22,24H,4-6,11-16,18H2,1-3H3/t22?,24-/m1/s1.

What are the key properties of [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?

[(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 535.61 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-[4-[2-(2-methoxyethoxy)ethoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 162603702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).