1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one

C18H21F6N3O2 — CID 71547985

IUPAC1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C18H21F6N3O2/c19-17(20,21)6-2-5-16(28)27-8-7-26-11-13(9-12(26)10-27)29-15-4-1-3-14(25-15)18(22,23)24/h1,3-4,12-13H,2,5-11H2/t12-,13+/m0/s1
InChIKeyLXYNXWMMIMQDKB-QWHCGFSZSA-N
MW425.37 g/mol
LogP3.50
Rot. Bonds5

About 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one

1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one (PubChem CID 71547985) has the molecular formula C18H21F6N3O2 and a molecular weight of 425.37 g/mol. Its IUPAC name is 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one
PubChem CID71547985
Molecular FormulaC18H21F6N3O2
Molecular Weight425.37 g/mol
Exact Mass425.15
IUPAC Name1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one
SMILESO=C(CCCC(F)(F)F)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C18H21F6N3O2/c19-17(20,21)6-2-5-16(28)27-8-7-26-11-13(9-12(26)10-27)29-15-4-1-3-14(25-15)18(22,23)24/h1,3-4,12-13H,2,5-11H2/t12-,13+/m0/s1
InChIKeyLXYNXWMMIMQDKB-QWHCGFSZSA-N
XLogP3.50
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one (CID 71547985) is 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one is O=C(CCCC(F)(F)F)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1.
What is the InChIKey of 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one?
The InChIKey is LXYNXWMMIMQDKB-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21F6N3O2/c19-17(20,21)6-2-5-16(28)27-8-7-26-11-13(9-12(26)10-27)29-15-4-1-3-14(25-15)18(22,23)24/h1,3-4,12-13H,2,5-11H2/t12-,13+/m0/s1.
What are the key properties of 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one?
1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one has a molecular weight of 425.37 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 71547985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).