2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide

C26H31F3N4O3 — CID 58589185

About 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide

2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide (PubChem CID 58589185) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide
• PubChem CID: 58589185
• Molecular Formula: C26H31F3N4O3
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide
• SMILES: CNC(=O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
• InChI: InChI=1S/C26H31F3N4O3/c1-16-17(2)22(36-15-24(34)30-3)9-8-20(16)21-6-4-5-19-14-32(11-12-33(19)21)25(35)18-7-10-23(31-13-18)26(27,28)29/h7-10,13,19,21H,4-6,11-12,14-15H2,1-3H3,(H,30,34)/t19-,21+/m0/s1
• InChIKey: ITZGBHUINGBUMY-PZJWPPBQSA-N
• XLogP: 3.89
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide?

The IUPAC name of 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide (CID 58589185) is 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide.

What is the SMILES notation for 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide?

The canonical SMILES for 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide is CNC(=O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.

What is the InChIKey of 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide?

The InChIKey is ITZGBHUINGBUMY-PZJWPPBQSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-16-17(2)22(36-15-24(34)30-3)9-8-20(16)21-6-4-5-19-14-32(11-12-33(19)21)25(35)18-7-10-23(31-13-18)26(27,28)29/h7-10,13,19,21H,4-6,11-12,14-15H2,1-3H3,(H,30,34)/t19-,21+/m0/s1.

What are the key properties of 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide?

2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide has a molecular weight of 504.55 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6R,9aS)-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-N-methylacetamide is sourced from PubChem (CID 58589185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).