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

C26H29F3N6O2 — CID 118930539

IUPAC2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-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)NCCn3cncn3)c2C1
InChIInChI=1S/C26H29F3N6O2/c1-25(2,3)33-24(37)34-11-9-20-19(17-5-4-6-18(13-17)26(27,28)29)7-8-21(22(20)14-34)23(36)31-10-12-35-16-30-15-32-35/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,31,36)(H,33,37)
InChIKeyHAVSCGVOODYCGF-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.26
Rot. Bonds5

About 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-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-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930539) 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-1-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-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930539
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-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)NCCn3cncn3)c2C1
InChIInChI=1S/C26H29F3N6O2/c1-25(2,3)33-24(37)34-11-9-20-19(17-5-4-6-18(13-17)26(27,28)29)7-8-21(22(20)14-34)23(36)31-10-12-35-16-30-15-32-35/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,31,36)(H,33,37)
InChIKeyHAVSCGVOODYCGF-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-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-naphthalen-2-yl-N-[1-oxo-1-phenyl-3-(1,2,4-triazol-1-yl)propan-2-yl]prop-2-enamide
CID 166636221
US9877957, Example 42
CID 118930597
US9877957, Example 71
CID 118930802
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-phenyl-N-[3-(1,2,4-triazol-1-yl)propyl]benzamide
CID 13588873
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 53528337
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

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-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-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930539) is 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-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-1-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-1-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)NCCn3cncn3)c2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is HAVSCGVOODYCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-25(2,3)33-24(37)34-11-9-20-19(17-5-4-6-18(13-17)26(27,28)29)7-8-21(22(20)14-34)23(36)31-10-12-35-16-30-15-32-35/h4-8,13,15-16H,9-12,14H2,1-3H3,(H,31,36)(H,33,37).
What are the key properties of 2-N-tert-butyl-8-N-[2-(1,2,4-triazol-1-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-1-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-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).