7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

C19H18BrF3N2O2 — CID 118086306

IUPAC7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1c(CCN2C(=O)c3ccc(Br)c(=O)n3CC2C)cccc1C(F)(F)F
InChIInChI=1S/C19H18BrF3N2O2/c1-11-10-25-16(7-6-15(20)17(25)26)18(27)24(11)9-8-13-4-3-5-14(12(13)2)19(21,22)23/h3-7,11H,8-10H2,1-2H3
InChIKeyIWUMMFCNMGQABM-UHFFFAOYSA-N
MW443.26 g/mol
LogP4.03
Rot. Bonds3

About 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione

7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (PubChem CID 118086306) has the molecular formula C19H18BrF3N2O2 and a molecular weight of 443.26 g/mol. Its IUPAC name is 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.

Molecular Properties

Compound Name7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
PubChem CID118086306
Molecular FormulaC19H18BrF3N2O2
Molecular Weight443.26 g/mol
Exact Mass442.05
IUPAC Name7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione
SMILESCc1c(CCN2C(=O)c3ccc(Br)c(=O)n3CC2C)cccc1C(F)(F)F
InChIInChI=1S/C19H18BrF3N2O2/c1-11-10-25-16(7-6-15(20)17(25)26)18(27)24(11)9-8-13-4-3-5-14(12(13)2)19(21,22)23/h3-7,11H,8-10H2,1-2H3
InChIKeyIWUMMFCNMGQABM-UHFFFAOYSA-N
XLogP4.03
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.26
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-methyl-7-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3-pyrazin-2-yl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279088
1,5-dimethylpyrrolidin-2-one;ethane;2-methyl-1,3-bis(trifluoromethyl)benzene
CID 142809226
7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-3-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 123501627
2-[2-methyl-3-(trifluoromethyl)phenyl]ethanamine;hydrochloride
CID 19704221
7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1-methylpyrazol-4-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 123910712
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(5-methylpyrimidin-2-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 90444842
1-(fluoromethyl)-2-methyl-3-(trifluoromethyl)benzene
CID 129042451
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-6-methyl-3-(1H-pyrazol-5-yl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 86279482
(6S)-7-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-3-cycloheptyl-6-methyl-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 90402403
(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
N-[3-methyl-2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-1,6-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]formamide
CID 118084106
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CID 168688623

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The IUPAC name of 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione (CID 118086306) is 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione.
What is the SMILES notation for 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The canonical SMILES for 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is Cc1c(CCN2C(=O)c3ccc(Br)c(=O)n3CC2C)cccc1C(F)(F)F.
What is the InChIKey of 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
The InChIKey is IWUMMFCNMGQABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3N2O2/c1-11-10-25-16(7-6-15(20)17(25)26)18(27)24(11)9-8-13-4-3-5-14(12(13)2)19(21,22)23/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione?
7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione has a molecular weight of 443.26 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-methyl-2-[2-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydropyrido[1,2-a]pyrazine-1,6-dione is sourced from PubChem (CID 118086306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).