(2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine

C16H19F3N2O2 — CID 11290377

IUPAC(2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2cc(F)c(F)cc2F)C(OC)=N[C@H]1C(C)C
InChIInChI=1S/C16H19F3N2O2/c1-8(2)14-16(23-4)20-13(15(21-14)22-3)6-9-5-11(18)12(19)7-10(9)17/h5,7-8,13-14H,6H2,1-4H3/t13-,14+/m1/s1
InChIKeyPFDZQKDQCHLUNL-KGLIPLIRSA-N
MW328.33 g/mol
LogP3.14
Rot. Bonds3

About (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine

(2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine (PubChem CID 11290377) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
PubChem CID11290377
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name(2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2cc(F)c(F)cc2F)C(OC)=N[C@H]1C(C)C
InChIInChI=1S/C16H19F3N2O2/c1-8(2)14-16(23-4)20-13(15(21-14)22-3)6-9-5-11(18)12(19)7-10(9)17/h5,7-8,13-14H,6H2,1-4H3/t13-,14+/m1/s1
InChIKeyPFDZQKDQCHLUNL-KGLIPLIRSA-N
XLogP3.14
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine?
The IUPAC name of (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine (CID 11290377) is (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine.
What is the SMILES notation for (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine?
The canonical SMILES for (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine is COC1=N[C@H](Cc2cc(F)c(F)cc2F)C(OC)=N[C@H]1C(C)C.
What is the InChIKey of (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine?
The InChIKey is PFDZQKDQCHLUNL-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c1-8(2)14-16(23-4)20-13(15(21-14)22-3)6-9-5-11(18)12(19)7-10(9)17/h5,7-8,13-14H,6H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine?
(2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine has a molecular weight of 328.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine is sourced from PubChem (CID 11290377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).