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

C18H23F3N2O3 — CID 67089506

IUPAC(2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1C(OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O3/c1-10(2)13-16(25-4)23-14(17(22-13)26-5)15(24-3)11-6-8-12(9-7-11)18(19,20)21/h6-10,13-15H,1-5H3/t13-,14+,15?/m1/s1
InChIKeyNLJXZAVTRYDNFB-GNXJLENFSA-N
MW372.39 g/mol
LogP3.89
Rot. Bonds4

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

(2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 67089506) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID67089506
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name(2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](C(C)C)C(OC)=N[C@H]1C(OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H23F3N2O3/c1-10(2)13-16(25-4)23-14(17(22-13)26-5)15(24-3)11-6-8-12(9-7-11)18(19,20)21/h6-10,13-15H,1-5H3/t13-,14+,15?/m1/s1
InChIKeyNLJXZAVTRYDNFB-GNXJLENFSA-N
XLogP3.89
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine (CID 67089506) is (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine is COC1=N[C@H](C(C)C)C(OC)=N[C@H]1C(OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is NLJXZAVTRYDNFB-GNXJLENFSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-10(2)13-16(25-4)23-14(17(22-13)26-5)15(24-3)11-6-8-12(9-7-11)18(19,20)21/h6-10,13-15H,1-5H3/t13-,14+,15?/m1/s1.
What are the key properties of (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine?
(2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 372.39 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-3,6-dimethoxy-2-[methoxy-[4-(trifluoromethyl)phenyl]methyl]-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 67089506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).