(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C20H19F6N3O3S — CID 89466447

IUPAC(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3cncc(C(F)(F)F)c3)C[C@H]2C1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)13-2-1-3-18(7-13)33(30,31)29-5-4-28-12-17(8-15(28)11-29)32-16-6-14(9-27-10-16)20(24,25)26/h1-3,6-7,9-10,15,17H,4-5,8,11-12H2/t15-,17+/m0/s1
InChIKeyXNUZEBLAAQJCSB-DOTOQJQBSA-N
MW495.45 g/mol
LogP3.65
Rot. Bonds4

About (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 89466447) has the molecular formula C20H19F6N3O3S and a molecular weight of 495.45 g/mol. Its IUPAC name is (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID89466447
Molecular FormulaC20H19F6N3O3S
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Name(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3cncc(C(F)(F)F)c3)C[C@H]2C1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)13-2-1-3-18(7-13)33(30,31)29-5-4-28-12-17(8-15(28)11-29)32-16-6-14(9-27-10-16)20(24,25)26/h1-3,6-7,9-10,15,17H,4-5,8,11-12H2/t15-,17+/m0/s1
InChIKeyXNUZEBLAAQJCSB-DOTOQJQBSA-N
XLogP3.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine with MolForge

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Related Compounds

N-(2-methylpropyl)-5-(1-methylsulfonylpiperidin-4-yl)oxy-N-[[2-(trifluoromethyl)phenyl]methyl]pyridine-2-sulfonamide
CID 118724654
3-{[1-(5,6,7,8-Tetrahydronaphthalene-2-sulfonyl)piperidin-4-YL]oxy}pyridine
CID 71801304
4-[1-(2-Methylbenzenesulfonyl)-4-(pyridin-3-yloxy)pyrrolidine-2-carbonyl]morpholine
CID 110196998
2-((1-((3-(Trifluoromethyl)phenyl)sulfonyl)piperidin-4-yl)oxy)pyridine
CID 71798683
(1R,5S)-8-((3-fluorobenzyl)sulfonyl)-3-(pyridin-3-yloxy)-8-azabicyclo[3.2.1]octane
CID 119103744
3-{[1-(2,3-Dihydro-1H-indene-5-sulfonyl)-4,4-difluoropyrrolidin-2-YL]methoxy}pyridine
CID 124040320
3-{[1-(Benzenesulfonyl)-4,4-difluoropyrrolidin-2-YL]methoxy}pyridine
CID 124040327
3-[[(2S)-4,4-difluoro-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]pyridine
CID 124040334
2-(4-Fluorophenyl)sulfonyl-7-pyridin-3-yloxy-2-azabicyclo[2.2.1]heptane
CID 131641602
N-[(2S)-2-amino-3-[(5-tert-butyl-3-pyridinyl)oxy]propyl]-3-fluorobenzenesulfonamide
CID 59849375
N-[(2S)-2-amino-3-[(5-ethyl-3-pyridinyl)oxy]propyl]-3-fluorobenzenesulfonamide
CID 71051319
(7R,8aS)-7-[6-(trifluoromethyl)pyridin-3-yl]oxy-2-[6-(trifluoromethyl)pyridin-2-yl]sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 71543734

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 89466447) is (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN2C[C@H](Oc3cncc(C(F)(F)F)c3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is XNUZEBLAAQJCSB-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H19F6N3O3S/c21-19(22,23)13-2-1-3-18(7-13)33(30,31)29-5-4-28-12-17(8-15(28)11-29)32-16-6-14(9-27-10-16)20(24,25)26/h1-3,6-7,9-10,15,17H,4-5,8,11-12H2/t15-,17+/m0/s1.
What are the key properties of (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 495.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-2-[3-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-3-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 89466447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).