2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

C27H30F3N5O2 — CID 118930596

IUPAC2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCn1ccnc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C27H30F3N5O2/c1-26(2,3)33-25(37)35-12-10-20-19(17-6-5-7-18(14-17)27(28,29)30)8-9-21(22(20)16-35)24(36)32-15-23-31-11-13-34(23)4/h5-9,11,13-14H,10,12,15-16H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyBAOBSJSXOFYKFV-UHFFFAOYSA-N
MW513.56 g/mol
LogP4.90
Rot. Bonds4

About 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide

2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930596) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930596
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCn1ccnc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
InChIInChI=1S/C27H30F3N5O2/c1-26(2,3)33-25(37)35-12-10-20-19(17-6-5-7-18(14-17)27(28,29)30)8-9-21(22(20)16-35)24(36)32-15-23-31-11-13-34(23)4/h5-9,11,13-14H,10,12,15-16H2,1-4H3,(H,32,36)(H,33,37)
InChIKeyBAOBSJSXOFYKFV-UHFFFAOYSA-N
XLogP4.90
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-((S)-2-amino-3-oxo-3-((S)-3-(4-phenyl-1H-imidazol-2-yl)-3,4-dihydroisoquinolin-2(1H)-yl)propyl)-3,5-dimethylbenzamide
CID 10255149
4-((S)-2-amino-3-oxo-3-((S)-2-(4-phenyl-1H-imidazol-2-yl)piperidin-1-yl)propyl)-3,5-dimethylbenzamide
CID 10343492
(4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(4'-fluoro-[1,1'-biphenyl]-4-yl)methanone
CID 44138039
(4-((1H-imidazol-2-yl)methyl)piperidin-1-yl)(biphenyl-4-yl)methanone
CID 44565831
N-[3-(1H-imidazol-1-yl)propyl]-3,4-dimethylbenzamide
CID 2862530
N-[3-(1H-imidazol-1-yl)propyl][1,1'-biphenyl]-4-carboxamide
CID 3433998
2-(2-Imidazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]phthalazin-1-one
CID 10407661
(4-(1-benzyl-1H-imidazol-2-yl)-4-phenylpiperidin-1-yl)(3,5-dimethylphenyl)methanone
CID 11166820
N-(5-Imidazol-1-yl-pentyl)-4-trifluoromethyl-benzamide
CID 13588953
1-Methyl-5-(2-methyl-5-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-phenylcarbamoyl]-phenylethynyl)-1H-imidazole-2-carboxylic acid amide
CID 24862886
4-methyl-3-((1-methyl-1H-imidazol-5-yl)ethynyl)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 24863033
(4-(1H-imidazol-2-yl)piperidin-1-yl)(biphenyl-4-yl)methanone
CID 44565830

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930596) is 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cn1ccnc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2.
What is the InChIKey of 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is BAOBSJSXOFYKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-26(2,3)33-25(37)35-12-10-20-19(17-6-5-7-18(14-17)27(28,29)30)8-9-21(22(20)16-35)24(36)32-15-23-31-11-13-34(23)4/h5-9,11,13-14H,10,12,15-16H2,1-4H3,(H,32,36)(H,33,37).
What are the key properties of 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 513.56 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).