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

C17H19F6N3O2 — CID 71547984

IUPAC1-[(7R,8aS)-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C17H19F6N3O2/c18-16(19,20)5-4-15(27)26-7-6-25-10-12(8-11(25)9-26)28-14-3-1-2-13(24-14)17(21,22)23/h1-3,11-12H,4-10H2/t11-,12+/m0/s1
InChIKeyWBJKOHCCBQJSRE-NWDGAFQWSA-N
MW411.35 g/mol
LogP3.11
Rot. Bonds4

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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one (PubChem CID 71547984) has the molecular formula C17H19F6N3O2 and a molecular weight of 411.35 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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one
PubChem CID71547984
Molecular FormulaC17H19F6N3O2
Molecular Weight411.35 g/mol
Exact Mass411.14
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]-4,4,4-trifluorobutan-1-one
SMILESO=C(CCC(F)(F)F)N1CCN2C[C@H](Oc3cccc(C(F)(F)F)n3)C[C@H]2C1
InChIInChI=1S/C17H19F6N3O2/c18-16(19,20)5-4-15(27)26-7-6-25-10-12(8-11(25)9-26)28-14-3-1-2-13(24-14)17(21,22)23/h1-3,11-12H,4-10H2/t11-,12+/m0/s1
InChIKeyWBJKOHCCBQJSRE-NWDGAFQWSA-N
XLogP3.11
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 53.11
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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one (CID 71547984) 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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one is O=C(CCC(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]-4,4,4-trifluorobutan-1-one?
The InChIKey is WBJKOHCCBQJSRE-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H19F6N3O2/c18-16(19,20)5-4-15(27)26-7-6-25-10-12(8-11(25)9-26)28-14-3-1-2-13(24-14)17(21,22)23/h1-3,11-12H,4-10H2/t11-,12+/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]-4,4,4-trifluorobutan-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]-4,4,4-trifluorobutan-1-one has a molecular weight of 411.35 g/mol, XLogP of 3.11, 4 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]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 71547984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).