[(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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

C28H37F3N4O3 — CID 58588788

IUPAC[(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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
SMILESCc1c(OC[C@H](O)CN(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C28H37F3N4O3/c1-18-19(2)25(38-17-22(36)16-33(3)4)10-9-23(18)24-7-5-6-21-15-34(12-13-35(21)24)27(37)20-8-11-26(32-14-20)28(29,30)31/h8-11,14,21-22,24,36H,5-7,12-13,15-17H2,1-4H3/t21-,22+,24+/m0/s1
InChIKeyJSPMWVGXTKDNTE-WMTXJRDZSA-N
MW534.62 g/mol
LogP4.07
Rot. Bonds7

About [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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-[(2R)-3-(dimethylamino)-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 58588788) has the molecular formula C28H37F3N4O3 and a molecular weight of 534.62 g/mol. Its IUPAC name is [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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-[(2R)-3-(dimethylamino)-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 CID58588788
Molecular FormulaC28H37F3N4O3
Molecular Weight534.62 g/mol
Exact Mass534.28
IUPAC Name[(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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
SMILESCc1c(OC[C@H](O)CN(C)C)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C28H37F3N4O3/c1-18-19(2)25(38-17-22(36)16-33(3)4)10-9-23(18)24-7-5-6-21-15-34(12-13-35(21)24)27(37)20-8-11-26(32-14-20)28(29,30)31/h8-11,14,21-22,24,36H,5-7,12-13,15-17H2,1-4H3/t21-,22+,24+/m0/s1
InChIKeyJSPMWVGXTKDNTE-WMTXJRDZSA-N
XLogP4.07
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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 with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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-[(2R)-3-(dimethylamino)-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 58588788) is [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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-[(2R)-3-(dimethylamino)-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-[(2R)-3-(dimethylamino)-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(OC[C@H](O)CN(C)C)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-[(2R)-3-(dimethylamino)-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 JSPMWVGXTKDNTE-WMTXJRDZSA-N. The full InChI is InChI=1S/C28H37F3N4O3/c1-18-19(2)25(38-17-22(36)16-33(3)4)10-9-23(18)24-7-5-6-21-15-34(12-13-35(21)24)27(37)20-8-11-26(32-14-20)28(29,30)31/h8-11,14,21-22,24,36H,5-7,12-13,15-17H2,1-4H3/t21-,22+,24+/m0/s1.
What are the key properties of [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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-[(2R)-3-(dimethylamino)-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 534.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-[4-[(2R)-3-(dimethylamino)-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 58588788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).