(2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine

C20H17F5N2O2 — CID 100984930

IUPAC(2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(OC)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C20H17F5N2O2/c1-28-19-12(8-10-6-4-3-5-7-10)26-20(29-2)13(27-19)9-11-14(21)16(23)18(25)17(24)15(11)22/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyAGHPBWBFRUQKFT-QWHCGFSZSA-N
MW412.36 g/mol
LogP4.01
Rot. Bonds4

About (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine

(2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine (PubChem CID 100984930) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine.

Molecular Properties

Compound Name(2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine
PubChem CID100984930
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name(2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine
SMILESCOC1=N[C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(OC)=N[C@H]1Cc1ccccc1
InChIInChI=1S/C20H17F5N2O2/c1-28-19-12(8-10-6-4-3-5-7-10)26-20(29-2)13(27-19)9-11-14(21)16(23)18(25)17(24)15(11)22/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyAGHPBWBFRUQKFT-QWHCGFSZSA-N
XLogP4.01
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+)-2,2'-Isopropylidenebis[(4R)-4-benzyl-2-oxazoline]
CID 10981320
(4S,4'S)-2,2'-(Pentane-3,3'-diyl)bis(4-benzyl-4,5-dihydrooxazole)
CID 10960121
(4S)-4-benzyl-2-[(E)-2-(4-fluorophenyl)ethenyl]-4,5-dihydro-1,3-oxazole
CID 102142826
Pyrazine, 2,5-dihydro-3,6-dimethoxy-2-(1-methylethyl)-5-[(2,4,5-trifluorophenyl)methyl]-, (2S,5R)-
CID 11290377
(2S)-3,6-dimethoxy-2-propan-2-yl-5-[(2,4,5-trifluorophenyl)methyl]-2,5-dihydropyrazine
CID 89867549
(R(R*,R*))-(+)-2,2'-(isopropylidenebis(4-benzyl-2-oxazoline)
CID 4660577
(2S,5R)-2,5-dihydro-2-isopropyl-3,6-dimethoxy-5-benzyl-5-methylpyrazine
CID 10989847
2,2'-Methylenebis((4S)-4-benzyl-4,5-dihydro-2-oxazole)
CID 11028000
2,2-Bis[(4S)-4-benzyl-2-oxazolin-2-yl]propane
CID 11125615
(S)-N-Benzylidene-1-methoxy-3-phenylpropan-2-amine
CID 383468
(2R,5S)-2-[(2,5-difluorophenyl)methyl]-3,6-dimethoxy-5-propan-2-yl-2,5-dihydropyrazine
CID 11232137
(2R,5S)-2,5-dihydro-3,6-dimethoxy-2-(2'-fluoro-4'-(trifluoromethyl)benzyl)-5-isopropylpyrazine
CID 20628238

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine?
The IUPAC name of (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine (CID 100984930) is (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine.
What is the SMILES notation for (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine?
The canonical SMILES for (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine is COC1=N[C@H](Cc2c(F)c(F)c(F)c(F)c2F)C(OC)=N[C@H]1Cc1ccccc1.
What is the InChIKey of (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine?
The InChIKey is AGHPBWBFRUQKFT-QWHCGFSZSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c1-28-19-12(8-10-6-4-3-5-7-10)26-20(29-2)13(27-19)9-11-14(21)16(23)18(25)17(24)15(11)22/h3-7,12-13H,8-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine?
(2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine has a molecular weight of 412.36 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-benzyl-3,6-dimethoxy-5-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,5-dihydropyrazine is sourced from PubChem (CID 100984930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).