2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide

C27H33F3N4O3 — CID 76824812

About 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide

2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide (PubChem CID 76824812) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide
• PubChem CID: 76824812
• Molecular Formula: C27H33F3N4O3
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.25
• IUPAC Name: 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide
• SMILES: CCNC(=O)COc1ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
• InChI: InChI=1S/C27H33F3N4O3/c1-4-31-25(35)16-37-23-10-9-21(17(2)18(23)3)22-7-5-6-20-15-33(12-13-34(20)22)26(36)19-8-11-24(32-14-19)27(28,29)30/h8-11,14,20,22H,4-7,12-13,15-16H2,1-3H3,(H,31,35)
• InChIKey: JBNYEZBVSHNPPN-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide (CID 76824812) is 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide.

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

The canonical SMILES for 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1ccc(C2CCCC3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.

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

The InChIKey is JBNYEZBVSHNPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-4-31-25(35)16-37-23-10-9-21(17(2)18(23)3)22-7-5-6-20-15-33(12-13-34(20)22)26(36)19-8-11-24(32-14-19)27(28,29)30/h8-11,14,20,22H,4-7,12-13,15-16H2,1-3H3,(H,31,35).

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

2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide has a molecular weight of 518.58 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dimethyl-4-[2-[6-(trifluoromethyl)pyridine-3-carbonyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 76824812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).