3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

C13H15F3N4O3S — CID 100653611

IUPAC3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C13H15F3N4O3S/c14-13(15,16)3-7-24(21,22)20-6-1-2-10(9-20)23-12-11(8-17)18-4-5-19-12/h4-5,10H,1-3,6-7,9H2/t10-/m1/s1
InChIKeyUVSUUTMRXVGNHS-SNVBAGLBSA-N
MW364.35 g/mol
LogP1.47
Rot. Bonds5

About 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100653611) has the molecular formula C13H15F3N4O3S and a molecular weight of 364.35 g/mol. Its IUPAC name is 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
PubChem CID100653611
Molecular FormulaC13H15F3N4O3S
Molecular Weight364.35 g/mol
Exact Mass364.08
IUPAC Name3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile
SMILESN#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)CCC(F)(F)F)C1
InChIInChI=1S/C13H15F3N4O3S/c14-13(15,16)3-7-24(21,22)20-6-1-2-10(9-20)23-12-11(8-17)18-4-5-19-12/h4-5,10H,1-3,6-7,9H2/t10-/m1/s1
InChIKeyUVSUUTMRXVGNHS-SNVBAGLBSA-N
XLogP1.47
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The IUPAC name of 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile (CID 100653611) is 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1O[C@@H]1CCCN(S(=O)(=O)CCC(F)(F)F)C1.
What is the InChIKey of 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
The InChIKey is UVSUUTMRXVGNHS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H15F3N4O3S/c14-13(15,16)3-7-24(21,22)20-6-1-2-10(9-20)23-12-11(8-17)18-4-5-19-12/h4-5,10H,1-3,6-7,9H2/t10-/m1/s1.
What are the key properties of 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile?
3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 364.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(3,3,3-trifluoropropylsulfonyl)piperidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100653611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).