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

C17H20F4N2O2 — CID 20628238

IUPAC(2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2ccc(C(F)(F)F)cc2F)C(OC)=N[C@H]1C(C)C
InChIInChI=1S/C17H20F4N2O2/c1-9(2)14-16(25-4)22-13(15(23-14)24-3)7-10-5-6-11(8-12(10)18)17(19,20)21/h5-6,8-9,13-14H,7H2,1-4H3/t13-,14+/m1/s1
InChIKeySRTLMPUIGHLFGS-KGLIPLIRSA-N
MW360.35 g/mol
LogP3.88
Rot. Bonds3

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

(2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (PubChem CID 20628238) has the molecular formula C17H20F4N2O2 and a molecular weight of 360.35 g/mol. Its IUPAC name is (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
PubChem CID20628238
Molecular FormulaC17H20F4N2O2
Molecular Weight360.35 g/mol
Exact Mass360.15
IUPAC Name(2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2ccc(C(F)(F)F)cc2F)C(OC)=N[C@H]1C(C)C
InChIInChI=1S/C17H20F4N2O2/c1-9(2)14-16(25-4)22-13(15(23-14)24-3)7-10-5-6-11(8-12(10)18)17(19,20)21/h5-6,8-9,13-14H,7H2,1-4H3/t13-,14+/m1/s1
InChIKeySRTLMPUIGHLFGS-KGLIPLIRSA-N
XLogP3.88
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The IUPAC name of (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine (CID 20628238) is (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine.
What is the SMILES notation for (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The canonical SMILES for (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is COC1=N[C@H](Cc2ccc(C(F)(F)F)cc2F)C(OC)=N[C@H]1C(C)C.
What is the InChIKey of (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
The InChIKey is SRTLMPUIGHLFGS-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H20F4N2O2/c1-9(2)14-16(25-4)22-13(15(23-14)24-3)7-10-5-6-11(8-12(10)18)17(19,20)21/h5-6,8-9,13-14H,7H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine?
(2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine has a molecular weight of 360.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine is sourced from PubChem (CID 20628238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).