[(6R,9aS)-6-(4-ethoxy-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

C48H56F6N6O4 — CID 158121970

IUPAC[(6R,9aS)-6-(4-ethoxy-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
SMILESCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C25H30F3N3O2.C23H26F3N3O2/c1-4-33-22-10-9-20(16(2)17(22)3)21-7-5-6-19-15-30(12-13-31(19)21)24(32)18-8-11-23(29-14-18)25(26,27)28;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/h8-11,14,19,21H,4-7,12-13,15H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3/t19-,21+;17-,19+/m00/s1
InChIKeyFRSFADMNOZPJPN-SOATYEIKSA-N
MW895.00 g/mol
LogP9.64
Rot. Bonds6

About [(6R,9aS)-6-(4-ethoxy-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-ethoxy-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 (PubChem CID 158121970) has the molecular formula C48H56F6N6O4 and a molecular weight of 895.00 g/mol. Its IUPAC name is [(6R,9aS)-6-(4-ethoxy-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.

Molecular Properties

Compound Name[(6R,9aS)-6-(4-ethoxy-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
PubChem CID158121970
Molecular FormulaC48H56F6N6O4
Molecular Weight895.00 g/mol
Exact Mass894.43
IUPAC Name[(6R,9aS)-6-(4-ethoxy-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
SMILESCCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.Cc1c(O)ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c1C
InChIInChI=1S/C25H30F3N3O2.C23H26F3N3O2/c1-4-33-22-10-9-20(16(2)17(22)3)21-7-5-6-19-15-30(12-13-31(19)21)24(32)18-8-11-23(29-14-18)25(26,27)28;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/h8-11,14,19,21H,4-7,12-13,15H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3/t19-,21+;17-,19+/m00/s1
InChIKeyFRSFADMNOZPJPN-SOATYEIKSA-N
XLogP9.64
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.00
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(6R,9aS)-6-(4-ethoxy-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 with MolForge

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Related Compounds

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{(6R,9aS)-6-(2,3-dimethyl-4-propoxyphenyl)-hexahydro-1H-pyrido[1,2-a]pyrazin-2(6H)-yl}-(6-(trifluoromethyl)pyridin-3-yl)methanone
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[(6R,9aS)-6-(4-ethoxy-2,3-dimethylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)pyridin-3-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of [(6R,9aS)-6-(4-ethoxy-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?
The IUPAC name of [(6R,9aS)-6-(4-ethoxy-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 (CID 158121970) is [(6R,9aS)-6-(4-ethoxy-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.
What is the SMILES notation for [(6R,9aS)-6-(4-ethoxy-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?
The canonical SMILES for [(6R,9aS)-6-(4-ethoxy-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 is CCOc1ccc([C@H]2CCC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.Cc1c(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-ethoxy-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?
The InChIKey is FRSFADMNOZPJPN-SOATYEIKSA-N. The full InChI is InChI=1S/C25H30F3N3O2.C23H26F3N3O2/c1-4-33-22-10-9-20(16(2)17(22)3)21-7-5-6-19-15-30(12-13-31(19)21)24(32)18-8-11-23(29-14-18)25(26,27)28;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/h8-11,14,19,21H,4-7,12-13,15H2,1-3H3;6-9,12,17,19,30H,3-5,10-11,13H2,1-2H3/t19-,21+;17-,19+/m00/s1.
What are the key properties of [(6R,9aS)-6-(4-ethoxy-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-ethoxy-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 has a molecular weight of 895.00 g/mol, XLogP of 9.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,9aS)-6-(4-ethoxy-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 is sourced from PubChem (CID 158121970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).