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

C19H18F6N4O — CID 71548367

IUPAC(7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1cccc(O[C@@H]2C[C@H]3CN(c4cccc(C(F)(F)F)n4)CCN3C2)n1
InChIInChI=1S/C19H18F6N4O/c20-18(21,22)14-3-1-5-16(26-14)29-8-7-28-11-13(9-12(28)10-29)30-17-6-2-4-15(27-17)19(23,24)25/h1-6,12-13H,7-11H2/t12-,13+/m0/s1
InChIKeyIGTOBKWLMBGEME-QWHCGFSZSA-N
MW432.37 g/mol
LogP3.86
Rot. Bonds3

About (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 71548367) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID71548367
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name(7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESFC(F)(F)c1cccc(O[C@@H]2C[C@H]3CN(c4cccc(C(F)(F)F)n4)CCN3C2)n1
InChIInChI=1S/C19H18F6N4O/c20-18(21,22)14-3-1-5-16(26-14)29-8-7-28-11-13(9-12(28)10-29)30-17-6-2-4-15(27-17)19(23,24)25/h1-6,12-13H,7-11H2/t12-,13+/m0/s1
InChIKeyIGTOBKWLMBGEME-QWHCGFSZSA-N
XLogP3.86
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 71548367) is (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is FC(F)(F)c1cccc(O[C@@H]2C[C@H]3CN(c4cccc(C(F)(F)F)n4)CCN3C2)n1.
What is the InChIKey of (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is IGTOBKWLMBGEME-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H18F6N4O/c20-18(21,22)14-3-1-5-16(26-14)29-8-7-28-11-13(9-12(28)10-29)30-17-6-2-4-15(27-17)19(23,24)25/h1-6,12-13H,7-11H2/t12-,13+/m0/s1.
What are the key properties of (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 432.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[6-(trifluoromethyl)-2-pyridinyl]-7-[[6-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 71548367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).