2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C22H20F4N4O3 — CID 66551577

IUPAC2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIInChI=1S/C22H20F4N4O3/c1-13-10-28(12-27-13)17-4-5-18-21(32)29(7-8-30(18)20(17)31)14(2)11-33-19-6-3-15(23)9-16(19)22(24,25)26/h3-6,9-10,12,14H,7-8,11H2,1-2H3/t14-/m0/s1
InChIKeyCZEVSRPJHTVIAG-AWEZNQCLSA-N
MW464.42 g/mol
LogP3.42
Rot. Bonds5

About 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 66551577) has the molecular formula C22H20F4N4O3 and a molecular weight of 464.42 g/mol. Its IUPAC name is 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID66551577
Molecular FormulaC22H20F4N4O3
Molecular Weight464.42 g/mol
Exact Mass464.15
IUPAC Name2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2C(F)(F)F)C3=O)cn1
InChIInChI=1S/C22H20F4N4O3/c1-13-10-28(12-27-13)17-4-5-18-21(32)29(7-8-30(18)20(17)31)14(2)11-33-19-6-3-15(23)9-16(19)22(24,25)26/h3-6,9-10,12,14H,7-8,11H2,1-2H3/t14-/m0/s1
InChIKeyCZEVSRPJHTVIAG-AWEZNQCLSA-N
XLogP3.42
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-methylimidazol-1-yl)-2-[(2S)-1-[(2,2,3,3-tetrafluoro-1-benzofuran-4-yl)oxy]propan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 88959619
7-(4-methylimidazol-1-yl)-2-(1,1,1-trifluorobutan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 162565850
2-[(1S)-1-[6-(3-fluoro-5-methylphenyl)-2-pyridinyl]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447130
7-(4-methylimidazol-1-yl)-2-[3-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90073936
7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90089050
2-[2-[4-fluoro-2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]phenoxy]ethyl]-7-(4-methylimidazol-1-yl)-3,4-dihydro-2H-quinolizine-1,6-dione
CID 151119431
7-(4-methylimidazol-1-yl)-2-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90074410
2-[(2R)-5-[3,5-difluoro-4-(trifluoromethyl)phenyl]-2-hydroxypent-4-ynyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90073913
2-[[1-ethyl-5-(trifluoromethyl)indol-3-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118726370
7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447067
2-[[4-fluoro-1a-methyl-5-(trifluoromethoxy)-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122439895
2-[[(1aS,6bS)-3-fluoro-1a-methyl-5-(trifluoromethyl)-1H-cyclopropa[b][1]benzofuran-6b-yl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122439877

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 66551577) is 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN([C@@H](C)COc2ccc(F)cc2C(F)(F)F)C3=O)cn1.
What is the InChIKey of 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is CZEVSRPJHTVIAG-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F4N4O3/c1-13-10-28(12-27-13)17-4-5-18-21(32)29(7-8-30(18)20(17)31)14(2)11-33-19-6-3-15(23)9-16(19)22(24,25)26/h3-6,9-10,12,14H,7-8,11H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 464.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-fluoro-2-(trifluoromethyl)phenoxy]propan-2-yl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 66551577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).