[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

C23H26F3N3O2 — CID 11697750

IUPAC[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccc([C@H]2CC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C23H26F3N3O2/c1-14-15(2)20(31-3)8-6-18(14)19-7-5-17-13-28(10-11-29(17)19)22(30)16-4-9-21(27-12-16)23(24,25)26/h4,6,8-9,12,17,19H,5,7,10-11,13H2,1-3H3/t17-,19+/m0/s1
InChIKeyYJWYOABBSDWXLN-PKOBYXMFSA-N
MW433.47 g/mol
LogP4.39
Rot. Bonds3

About [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone

[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 11697750) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID11697750
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCOc1ccc([C@H]2CC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C
InChIInChI=1S/C23H26F3N3O2/c1-14-15(2)20(31-3)8-6-18(14)19-7-5-17-13-28(10-11-29(17)19)22(30)16-4-9-21(27-12-16)23(24,25)26/h4,6,8-9,12,17,19H,5,7,10-11,13H2,1-3H3/t17-,19+/m0/s1
InChIKeyYJWYOABBSDWXLN-PKOBYXMFSA-N
XLogP4.39
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone (CID 11697750) is [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is COc1ccc([C@H]2CC[C@H]3CN(C(=O)c4ccc(C(F)(F)F)nc4)CCN32)c(C)c1C.
What is the InChIKey of [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is YJWYOABBSDWXLN-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c1-14-15(2)20(31-3)8-6-18(14)19-7-5-17-13-28(10-11-29(17)19)22(30)16-4-9-21(27-12-16)23(24,25)26/h4,6,8-9,12,17,19H,5,7,10-11,13H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone?
[(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 433.47 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,8aS)-6-(4-methoxy-2,3-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 11697750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).