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

C20H19F6N3O3S — CID 86680473

IUPAC(7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)13-1-4-17(5-2-13)33(30,31)29-8-7-28-12-16(9-15(28)11-29)32-18-6-3-14(10-27-18)20(24,25)26/h1-6,10,15-16H,7-9,11-12H2/t15-,16+/m0/s1
InChIKeyDKSGKQIHLFJPMR-JKSUJKDBSA-N
MW495.45 g/mol
LogP3.65
Rot. Bonds4

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

(7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 86680473) has the molecular formula C20H19F6N3O3S and a molecular weight of 495.45 g/mol. Its IUPAC name is (7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID86680473
Molecular FormulaC20H19F6N3O3S
Molecular Weight495.45 g/mol
Exact Mass495.11
IUPAC Name(7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESO=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1
InChIInChI=1S/C20H19F6N3O3S/c21-19(22,23)13-1-4-17(5-2-13)33(30,31)29-8-7-28-12-16(9-15(28)11-29)32-18-6-3-14(10-27-18)20(24,25)26/h1-6,10,15-16H,7-9,11-12H2/t15-,16+/m0/s1
InChIKeyDKSGKQIHLFJPMR-JKSUJKDBSA-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-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(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-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 86680473) is (7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(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-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is O=S(=O)(c1ccc(C(F)(F)F)cc1)N1CCN2C[C@H](Oc3ccc(C(F)(F)F)cn3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is DKSGKQIHLFJPMR-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H19F6N3O3S/c21-19(22,23)13-1-4-17(5-2-13)33(30,31)29-8-7-28-12-16(9-15(28)11-29)32-18-6-3-14(10-27-18)20(24,25)26/h1-6,10,15-16H,7-9,11-12H2/t15-,16+/m0/s1.
What are the key properties of (7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-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-[4-(trifluoromethyl)phenyl]sulfonyl-7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 86680473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).