7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C21H16F3N5O3 — CID 122447067

IUPAC7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(Cc2noc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C21H16F3N5O3/c1-12-9-28(11-25-12)16-3-4-17-19(30)27(6-7-29(17)20(16)31)10-15-14-8-13(21(22,23)24)2-5-18(14)32-26-15/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyJOROAQFIHCCLME-UHFFFAOYSA-N
MW443.39 g/mol
LogP3.16
Rot. Bonds3

About 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 122447067) has the molecular formula C21H16F3N5O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID122447067
Molecular FormulaC21H16F3N5O3
Molecular Weight443.39 g/mol
Exact Mass443.12
IUPAC Name7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1cn(-c2ccc3n(c2=O)CCN(Cc2noc4ccc(C(F)(F)F)cc24)C3=O)cn1
InChIInChI=1S/C21H16F3N5O3/c1-12-9-28(11-25-12)16-3-4-17-19(30)27(6-7-29(17)20(16)31)10-15-14-8-13(21(22,23)24)2-5-18(14)32-26-15/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyJOROAQFIHCCLME-UHFFFAOYSA-N
XLogP3.16
TPSA86.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
7-(4-methylimidazol-1-yl)-2-[[2-[4-(trifluoromethyl)phenoxy]-1,3-thiazol-4-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447051
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
7-(4-methylimidazol-1-yl)-2-prop-2-enyl-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 90074410
3-methyl-7-(4-methylimidazol-1-yl)-2-[1-[5-(trifluoromethyl)-1-benzofuran-3-yl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118564177
(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
7-(4-methylimidazol-1-yl)-2-[(3-piperidin-1-ylphenyl)methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 118073054
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-[[3-(3-methoxyphenyl)phenyl]methyl]-7-(4-methylimidazol-1-yl)-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
CID 122447062
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
3-methyl-8-(4-methylimidazol-1-yl)-2-[[1-methyl-6-(trifluoromethyl)-3H-2-benzofuran-1-yl]methyl]-4,5-dihydro-3H-pyrido[1,2-a][1,4]diazepine-1,7-dione
CID 146383866

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 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) is 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1cn(-c2ccc3n(c2=O)CCN(Cc2noc4ccc(C(F)(F)F)cc24)C3=O)cn1.
What is the InChIKey of 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is JOROAQFIHCCLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3/c1-12-9-28(11-25-12)16-3-4-17-19(30)27(6-7-29(17)20(16)31)10-15-14-8-13(21(22,23)24)2-5-18(14)32-26-15/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 443.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylimidazol-1-yl)-2-[[5-(trifluoromethyl)-1,2-benzoxazol-3-yl]methyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 122447067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).