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

C49H58F6N6O5 — CID 158264716

About [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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-hydroxy-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-[(2S)-2-hydroxypropoxy]-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 158264716) has the molecular formula C49H58F6N6O5 and a molecular weight of 925.03 g/mol. Its IUPAC name is [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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-hydroxy-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-[(2S)-2-hydroxypropoxy]-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: 158264716
• Molecular Formula: C49H58F6N6O5
• Molecular Weight: 925.03 g/mol
• Exact Mass: 924.44
• IUPAC Name: [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.Cc1c(OC[C@H](C)O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
• InChI: InChI=1S/C26H32F3N3O3.C23H26F3N3O2/c1-16(33)15-35-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-31(11-12-32(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29;1-14-15(2)20(30)8-7-18(14)19-5-3-4-17-13-28(10-11-29(17)19)22(31)16-6-9-21(27-12-16)23(24,25)26/h7-10,13,16,20,22,33H,4-6,11-12,14-15H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3/t16-,20-,22+;17-,19+/m00/s1
• InChIKey: GIHINRQPSQMNON-FJNMGCABSA-N
• XLogP: 9.00
• TPSA: 122.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.03
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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-hydroxy-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-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 158264716) is [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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-hydroxy-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-[(2S)-2-hydroxypropoxy]-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-hydroxy-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-[(2S)-2-hydroxypropoxy]-2,3-dimethylphenyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.Cc1c(OC[C@H](C)O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C.

What is the InChIKey of [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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 GIHINRQPSQMNON-FJNMGCABSA-N. The full InChI is InChI=1S/C26H32F3N3O3.C23H26F3N3O2/c1-16(33)15-35-23-9-8-21(17(2)18(23)3)22-6-4-5-20-14-31(11-12-32(20)22)25(34)19-7-10-24(30-13-19)26(27,28)29;1-14-15(2)20(30)8-7-18(14)19-5-3-4-17-13-28(10-11-29(17)19)22(31)16-6-9-21(27-12-16)23(24,25)26/h7-10,13,16,20,22,33H,4-6,11-12,14-15H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3/t16-,20-,22+;17-,19+/m00/s1.

What are the key properties of [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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-hydroxy-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-[(2S)-2-hydroxypropoxy]-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 925.03 g/mol, XLogP of 9.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,9aS)-6-(4-hydroxy-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-[(2S)-2-hydroxypropoxy]-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 158264716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).