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

C26H29F3N6O2 — CID 118930802

IUPAC2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCn3cnnc3)c2C1
InChIInChI=1S/C26H29F3N6O2/c1-25(2,3)33-24(37)35-11-9-20-19(17-5-4-6-18(13-17)26(27,28)29)7-8-21(22(20)14-35)23(36)30-10-12-34-15-31-32-16-34/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)
InChIKeyKFMYEYNPLOHTBQ-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.26
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930802) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930802
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCn3cnnc3)c2C1
InChIInChI=1S/C26H29F3N6O2/c1-25(2,3)33-24(37)35-11-9-20-19(17-5-4-6-18(13-17)26(27,28)29)7-8-21(22(20)14-35)23(36)30-10-12-34-15-31-32-16-34/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)
InChIKeyKFMYEYNPLOHTBQ-UHFFFAOYSA-N
XLogP4.26
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

US9877957, Example 68
CID 118930596
US9877957, Example 42
CID 118930597
US9877957, Example 48
CID 118930539
US9877957, Example 62
CID 118930541
N2-(tert-butyl)-N8-(2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl)-5-(3-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline-2,8(1H)-dicarboxamide
CID 118930544
US9877957, Example 51
CID 118930545
2-phenyl-N-[4-(1,2,4-triazol-1-yl)butyl]benzamide
CID 13588861
2-[5-[4-[(2,4-Difluorophenyl)methyl]-1,2,4$l^{5}-triazacyclopenta-2,4-dien-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
CID 71592415
2,4-dimethyl-N-(2-(6-oxo-3-(1H-1,2,4-triazol-1-yl)pyridazin-1(6H)-yl)ethyl)benzamide
CID 71805259
5,6,7,8-Tetrahydronaphthalen-2-yl-[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 72143122
2-fluoro-N-[(2S,3S)-3-methyl-1-(1,2,4-triazol-1-yl)pentan-2-yl]-4-phenylbenzamide
CID 155519297
N-[1-oxo-1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-yl]naphthalene-2-carboxamide
CID 166628034

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930802) is 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-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-(1,2,4-triazol-4-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-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCc2c(-c3cccc(C(F)(F)F)c3)ccc(C(=O)NCCn3cnnc3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is KFMYEYNPLOHTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-25(2,3)33-24(37)35-11-9-20-19(17-5-4-6-18(13-17)26(27,28)29)7-8-21(22(20)14-35)23(36)30-10-12-34-15-31-32-16-34/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,30,36)(H,33,37).
What are the key properties of 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 514.55 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).