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

C26H31F3N4O3 — CID 11691888

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

[(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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 11691888) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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: 11691888
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: [(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: C/C(COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C)=N\O
• InChI: InChI=1S/C26H31F3N4O3/c1-16(31-35)15-36-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-32(11-12-33(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29/h7-10,13,20,22,35H,4-6,11-12,14-15H2,1-3H3/b31-16+/t20-,22+/m0/s1
• InChIKey: JIAYBAQZPKZMCS-YWWICKDMSA-N
• XLogP: 5.00
• TPSA: 78.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 11691888) is [(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is C/C(COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C)=N\O.

What is the InChIKey of [(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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 JIAYBAQZPKZMCS-YWWICKDMSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-16(31-35)15-36-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-32(11-12-33(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29/h7-10,13,20,22,35H,4-6,11-12,14-15H2,1-3H3/b31-16+/t20-,22+/m0/s1.

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

[(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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 504.55 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,9aS)-6-[4-[(2E)-2-hydroxyiminopropoxy]-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 11691888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).