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

C27H31F3N6O2 — CID 118930544

IUPAC2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1nc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n[nH]1
InChIInChI=1S/C27H31F3N6O2/c1-16-32-23(35-34-16)10-12-31-24(37)21-9-8-19(17-6-5-7-18(14-17)27(28,29)30)20-11-13-36(15-22(20)21)25(38)33-26(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,31,37)(H,33,38)(H,32,34,35)
InChIKeyXQEPUYRWBLTSLM-UHFFFAOYSA-N
MW528.58 g/mol
LogP4.64
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930544) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930544
Molecular FormulaC27H31F3N6O2
Molecular Weight528.58 g/mol
Exact Mass528.25
IUPAC Name2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCc1nc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n[nH]1
InChIInChI=1S/C27H31F3N6O2/c1-16-32-23(35-34-16)10-12-31-24(37)21-9-8-19(17-6-5-7-18(14-17)27(28,29)30)20-11-13-36(15-22(20)21)25(38)33-26(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,31,37)(H,33,38)(H,32,34,35)
InChIKeyXQEPUYRWBLTSLM-UHFFFAOYSA-N
XLogP4.64
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Related Compounds

Denifanstat
CID 66548316
[1,1'-Biphenyl]-4-carboxamide, N-(cyclopropylmethyl)-2'-methyl-5'-(3-methyl-1H-1,2,4-triazol-5-yl)-
CID 25093473
N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
CID 57392650
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-ethyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57394398
4-[[3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 56832630
4-[[4-fluoro-3-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 123131677
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-5-fluoro-4-methylbenzamide
CID 57390882
N-cyclopropyl-3-[5-ethyl-3-(2-fluoro-6-methylphenyl)-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57390883
N-cyclopropyl-3-[3-(2,6-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57394395
N-cyclopropyl-3-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57394396
N-cyclopropyl-3-fluoro-5-[3-(2-fluoro-6-methylphenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57398677
N-cyclopropyl-3-[3-(2,4-difluorophenyl)-5-methyl-6-oxo-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]-4-methylbenzamide
CID 57399622

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930544) is 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cc1nc(CCNC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)c3c2CN(C(=O)NC(C)(C)C)CC3)n[nH]1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is XQEPUYRWBLTSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-16-32-23(35-34-16)10-12-31-24(37)21-9-8-19(17-6-5-7-18(14-17)27(28,29)30)20-11-13-36(15-22(20)21)25(38)33-26(2,3)4/h5-9,14H,10-13,15H2,1-4H3,(H,31,37)(H,33,38)(H,32,34,35).
What are the key properties of 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 528.58 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).