2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine

C18H17F3N6O — CID 166100772

IUPAC2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2n2cc(-c3cnccn3)nn2)cc1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-3-1-12(2-4-13)11-28-17-9-23-8-16(17)27-10-15(25-26-27)14-7-22-5-6-24-14/h1-7,10,16-17,23H,8-9,11H2/t16-,17-/m1/s1
InChIKeyZUOHLBTZZQNDAX-IAGOWNOFSA-N
MW390.37 g/mol
LogP2.48
Rot. Bonds5

About 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine

2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine (PubChem CID 166100772) has the molecular formula C18H17F3N6O and a molecular weight of 390.37 g/mol. Its IUPAC name is 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine.

Molecular Properties

Compound Name2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine
PubChem CID166100772
Molecular FormulaC18H17F3N6O
Molecular Weight390.37 g/mol
Exact Mass390.14
IUPAC Name2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine
SMILESFC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2n2cc(-c3cnccn3)nn2)cc1
InChIInChI=1S/C18H17F3N6O/c19-18(20,21)13-3-1-12(2-4-13)11-28-17-9-23-8-16(17)27-10-15(25-26-27)14-7-22-5-6-24-14/h1-7,10,16-17,23H,8-9,11H2/t16-,17-/m1/s1
InChIKeyZUOHLBTZZQNDAX-IAGOWNOFSA-N
XLogP2.48
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine?
The IUPAC name of 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine (CID 166100772) is 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine.
What is the SMILES notation for 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine?
The canonical SMILES for 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine is FC(F)(F)c1ccc(CO[C@@H]2CNC[C@H]2n2cc(-c3cnccn3)nn2)cc1.
What is the InChIKey of 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine?
The InChIKey is ZUOHLBTZZQNDAX-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H17F3N6O/c19-18(20,21)13-3-1-12(2-4-13)11-28-17-9-23-8-16(17)27-10-15(25-26-27)14-7-22-5-6-24-14/h1-7,10,16-17,23H,8-9,11H2/t16-,17-/m1/s1.
What are the key properties of 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine?
2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine has a molecular weight of 390.37 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3R,4R)-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidin-3-yl]triazol-4-yl]pyrazine is sourced from PubChem (CID 166100772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).