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

C26H31F3N6O2 — CID 130449493

IUPAC2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCCc3ncn[nH]3)C2C1
InChIInChI=1S/C26H31F3N6O2/c1-25(2,3)33-24(37)35-12-10-19-18(16-5-4-6-17(13-16)26(27,28)29)7-8-20(21(19)14-35)23(36)30-11-9-22-31-15-32-34-22/h4-8,13,15,20-21H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)(H,31,32,34)
InChIKeyMAACFKPNQYPLDX-UHFFFAOYSA-N
MW516.57 g/mol
LogP3.95
Rot. Bonds5

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

2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449493) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

Compound Name2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID130449493
Molecular FormulaC26H31F3N6O2
Molecular Weight516.57 g/mol
Exact Mass516.25
IUPAC Name2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCCc3ncn[nH]3)C2C1
InChIInChI=1S/C26H31F3N6O2/c1-25(2,3)33-24(37)35-12-10-19-18(16-5-4-6-17(13-16)26(27,28)29)7-8-20(21(19)14-35)23(36)30-11-9-22-31-15-32-34-22/h4-8,13,15,20-21H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)(H,31,32,34)
InChIKeyMAACFKPNQYPLDX-UHFFFAOYSA-N
XLogP3.95
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

US9877957, Example 42
CID 118930597
US10358435, Example 60
CID 146676795
US10358435, Example 61
CID 146676796
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
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
N-[(1S)-3-[4-(5-cyclobutyl-1,2,4-triazol-1-yl)-1-piperidyl]-1-phenyl-butyl]-4,4-difluoro-cyclohexanecarboxamide
CID 49768869
3-[2-(2,6-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine
CID 56874754
3-(4-fluorophenyl)-3-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 46993011
3-[2-(3,4-difluorophenyl)ethyl]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine
CID 56871420
3-methyl-2-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 71863839
3-(2-fluorophenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
CID 72113253

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The IUPAC name of 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449493) is 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.
What is the SMILES notation for 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The canonical SMILES for 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is CC(C)(C)NC(=O)N1CCC2=C(c3cccc(C(F)(F)F)c3)C=CC(C(=O)NCCc3ncn[nH]3)C2C1.
What is the InChIKey of 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is MAACFKPNQYPLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c1-25(2,3)33-24(37)35-12-10-19-18(16-5-4-6-17(13-16)26(27,28)29)7-8-20(21(19)14-35)23(36)30-11-9-22-31-15-32-34-22/h4-8,13,15,20-21H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)(H,31,32,34).
What are the key properties of 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?
2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 516.57 g/mol, XLogP of 3.95, 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-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).