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

C23H21F3N4O3 — CID 90089050

IUPAC7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@H]2CC[C@@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1
InChIInChI=1S/C23H21F3N4O3/c1-14-12-28(13-27-14)17-6-7-18-22(32)29(10-11-30(18)21(17)31)16-8-9-20(16)33-19-5-3-2-4-15(19)23(24,25)26/h2-7,12-13,16,20H,8-11H2,1H3/t16-,20-/m0/s1
InChIKeyXFUCEQUGDGIWEL-JXFKEZNVSA-N
MW458.44 g/mol
LogP3.43
Rot. Bonds4

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

7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 90089050) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID90089050
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN([C@H]2CC[C@@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1
InChIInChI=1S/C23H21F3N4O3/c1-14-12-28(13-27-14)17-6-7-18-22(32)29(10-11-30(18)21(17)31)16-8-9-20(16)33-19-5-3-2-4-15(19)23(24,25)26/h2-7,12-13,16,20H,8-11H2,1H3/t16-,20-/m0/s1
InChIKeyXFUCEQUGDGIWEL-JXFKEZNVSA-N
XLogP3.43
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(4-methylimidazol-1-yl)-2-[3-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90073936
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
7-(4-methylimidazol-1-yl)-2-(1,1,1-trifluorobutan-2-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 162565850
7-(4-methylimidazol-1-yl)-2-[[1-(trifluoromethyl)-1,1a-dihydrocyclopropa[b][1]benzofuran-6b-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 126738562
7-(4-methylimidazol-1-yl)-2-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90074410
7-(4-methylimidazol-1-yl)-2-[2-[(2,2,3,3-tetrafluoro-1H-inden-4-yl)oxy]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 88959665
2-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073079
(3S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073139
(3R)-2-[(1S)-1-[3-cyclopropyloxy-5-(trifluoromethyl)phenyl]ethyl]-3-methyl-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 146361138
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
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

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 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) is 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN([C@H]2CC[C@@H]2Oc2ccccc2C(F)(F)F)C3=O)cn1.
What is the InChIKey of 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is XFUCEQUGDGIWEL-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c1-14-12-28(13-27-14)17-6-7-18-22(32)29(10-11-30(18)21(17)31)16-8-9-20(16)33-19-5-3-2-4-15(19)23(24,25)26/h2-7,12-13,16,20H,8-11H2,1H3/t16-,20-/m0/s1.
What are the key properties of 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 458.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylimidazol-1-yl)-2-[(1S,2S)-2-[2-(trifluoromethyl)phenoxy]cyclobutyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 90089050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).