N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide

C29H36F3N3O4 — CID 69384104

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

N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide (PubChem CID 69384104) has the molecular formula C29H36F3N3O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide
• PubChem CID: 69384104
• Molecular Formula: C29H36F3N3O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.27
• IUPAC Name: N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide
• SMILES: CC(=O)NC[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c(C)c1C
• InChI: InChI=1S/C29H36F3N3O4/c1-18-19(2)27(39-17-24(37)15-33-20(3)36)12-11-25(18)26-6-4-5-23-16-34(13-14-35(23)26)28(38)21-7-9-22(10-8-21)29(30,31)32/h7-12,23-24,26,37H,4-6,13-17H2,1-3H3,(H,33,36)/t23-,24+,26+/m0/s1
• InChIKey: VZRHVBBFLQUWCJ-BFLUCZKCSA-N
• XLogP: 4.25
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide (CID 69384104) is N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide.

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

The canonical SMILES for N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide is CC(=O)NC[C@@H](O)COc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)cc4)CCN32)c(C)c1C.

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

The InChIKey is VZRHVBBFLQUWCJ-BFLUCZKCSA-N. The full InChI is InChI=1S/C29H36F3N3O4/c1-18-19(2)27(39-17-24(37)15-33-20(3)36)12-11-25(18)26-6-4-5-23-16-34(13-14-35(23)26)28(38)21-7-9-22(10-8-21)29(30,31)32/h7-12,23-24,26,37H,4-6,13-17H2,1-3H3,(H,33,36)/t23-,24+,26+/m0/s1.

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

N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide has a molecular weight of 547.62 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-[(6R,9aS)-2-[4-(trifluoromethyl)benzoyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-6-yl]-2,3-dimethylphenoxy]-2-hydroxypropyl]acetamide is sourced from PubChem (CID 69384104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).