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

C26H29F3N6O2 — CID 118930597

IUPAC2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-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)NCCc3ncn[nH]3)c2C1
InChIInChI=1S/C26H29F3N6O2/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/h4-8,13,15H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)(H,31,32,34)
InChIKeyJNFKGCAQBYBMMG-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.33
Rot. Bonds5

About 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930597) 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-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930597
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-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)NCCc3ncn[nH]3)c2C1
InChIInChI=1S/C26H29F3N6O2/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/h4-8,13,15H,9-12,14H2,1-3H3,(H,30,36)(H,33,37)(H,31,32,34)
InChIKeyJNFKGCAQBYBMMG-UHFFFAOYSA-N
XLogP4.33
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.33
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-dihydro-1H-isoquinoline-2,8-dicarboxamide with MolForge

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Related Compounds

6-(8-fluoronaphthalen-2-yl)-3-[2-methyl-1-(1H-1,2,4-triazol-5-yl)propyl]-1H-pyridin-2-one
CID 137477709
[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68288574
4-(1-(4-Cyclobutyl-2-methyl-5-(4H-1,2,4-triazol-3-yl)benzoyl)-4-fluoropiperidin-4-yl)benzonitrile
CID 68288914
[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68288963
(4-Cyclobutyl-5-(5-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl)-2-methylphenyl)(4-(4-(trifluoromethyl)phenyl)piperidin-1-yl)methanone
CID 68288991
[4-cyclobutyl-5-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylphenyl]-[4-fluoro-4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 68289099
[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-[4-[4-(difluoromethyl)phenyl]piperidin-1-yl]methanone
CID 70907837
US9877957, Example 71
CID 118930802
4-[[3-[5-(dimethylamino)-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-4-fluorophenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 123131687
4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-phthalazin-1-one
CID 124037348
US9877957, Example 48
CID 118930539
US9877957, Example 62
CID 118930541

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-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930597) is 2-N-tert-butyl-8-N-[2-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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-(1H-1,2,4-triazol-5-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)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-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is JNFKGCAQBYBMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/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/h4-8,13,15H,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-dihydro-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-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 514.55 g/mol, XLogP of 4.33, 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-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).