3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile

C16H15F3N4O2 — CID 95697288

IUPAC3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile
SMILESCN(C[C@@H](O)COc1ccccc1C(F)(F)F)c1nccnc1C#N
InChIInChI=1S/C16H15F3N4O2/c1-23(15-13(8-20)21-6-7-22-15)9-11(24)10-25-14-5-3-2-4-12(14)16(17,18)19/h2-7,11,24H,9-10H2,1H3/t11-/m1/s1
InChIKeyZVNUOLMAWOHQPC-LLVKDONJSA-N
MW352.32 g/mol
LogP2.24
Rot. Bonds6

About 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile

3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile (PubChem CID 95697288) has the molecular formula C16H15F3N4O2 and a molecular weight of 352.32 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile
PubChem CID95697288
Molecular FormulaC16H15F3N4O2
Molecular Weight352.32 g/mol
Exact Mass352.11
IUPAC Name3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile
SMILESCN(C[C@@H](O)COc1ccccc1C(F)(F)F)c1nccnc1C#N
InChIInChI=1S/C16H15F3N4O2/c1-23(15-13(8-20)21-6-7-22-15)9-11(24)10-25-14-5-3-2-4-12(14)16(17,18)19/h2-7,11,24H,9-10H2,1H3/t11-/m1/s1
InChIKeyZVNUOLMAWOHQPC-LLVKDONJSA-N
XLogP2.24
TPSA82.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile?
The IUPAC name of 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile (CID 95697288) is 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile is CN(C[C@@H](O)COc1ccccc1C(F)(F)F)c1nccnc1C#N.
What is the InChIKey of 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile?
The InChIKey is ZVNUOLMAWOHQPC-LLVKDONJSA-N. The full InChI is InChI=1S/C16H15F3N4O2/c1-23(15-13(8-20)21-6-7-22-15)9-11(24)10-25-14-5-3-2-4-12(14)16(17,18)19/h2-7,11,24H,9-10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile?
3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile has a molecular weight of 352.32 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-hydroxy-3-[2-(trifluoromethyl)phenoxy]propyl]-methylamino]pyrazine-2-carbonitrile is sourced from PubChem (CID 95697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).