2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

C27H24F3N5O — CID 157187178

IUPAC2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCc1cn(-c2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H24F3N5O/c1-17-12-34(24-10-31-15-32-11-24)14-21-8-20(3-4-25(17)21)26(36)7-19-5-22(27(28,29)30)9-23(6-19)35-13-18(2)33-16-35/h3-6,8-11,13,15-17H,7,12,14H2,1-2H3
InChIKeyAPGJFGGEBOJFEU-UHFFFAOYSA-N
MW491.52 g/mol
LogP5.54
Rot. Bonds5

About 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone

2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (PubChem CID 157187178) has the molecular formula C27H24F3N5O and a molecular weight of 491.52 g/mol. Its IUPAC name is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.

Molecular Properties

Compound Name2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
PubChem CID157187178
Molecular FormulaC27H24F3N5O
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC Name2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
SMILESCc1cn(-c2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H24F3N5O/c1-17-12-34(24-10-31-15-32-11-24)14-21-8-20(3-4-25(17)21)26(36)7-19-5-22(27(28,29)30)9-23(6-19)35-13-18(2)33-16-35/h3-6,8-11,13,15-17H,7,12,14H2,1-2H3
InChIKeyAPGJFGGEBOJFEU-UHFFFAOYSA-N
XLogP5.54
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 158224525
2-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 157144355
1-(3-ethynylphenyl)-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 159546657
2-[3-ethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 159442213
3-[(4-methylpiperazin-1-yl)methyl]-N-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)-5-(trifluoromethyl)benzamide
CID 130364455
1-[3-[2-(2-amino-1,3-thiazol-5-yl)ethynyl]-4-methylphenyl]-2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 158693587
N-[3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364449
4-methyl-N-[3-[[(3S)-3-propan-2-ylpyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 145068677
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 161134962
4-methyl-N-[4-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 130364487
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxamide
CID 165142502

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The IUPAC name of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone (CID 157187178) is 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone.
What is the SMILES notation for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The canonical SMILES for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is Cc1cn(-c2cc(CC(=O)c3ccc4c(c3)CN(c3cncnc3)CC4C)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
The InChIKey is APGJFGGEBOJFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O/c1-17-12-34(24-10-31-15-32-11-24)14-21-8-20(3-4-25(17)21)26(36)7-19-5-22(27(28,29)30)9-23(6-19)35-13-18(2)33-16-35/h3-6,8-11,13,15-17H,7,12,14H2,1-2H3.
What are the key properties of 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone?
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone has a molecular weight of 491.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone is sourced from PubChem (CID 157187178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).