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

C26H29F3N6O2 — CID 118930541

IUPAC2-N-tert-butyl-8-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1ncn[nH]1
InChIInChI=1S/C26H29F3N6O2/c1-15(22-30-14-31-34-22)32-23(36)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-35(13-21(19)20)24(37)33-25(2,3)4/h5-9,12,14-15H,10-11,13H2,1-4H3,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyRBAKCVSLJYEXNH-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.85
Rot. Bonds4

About 2-N-tert-butyl-8-N-[1-(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-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930541) has the molecular formula C26H29F3N6O2 and a molecular weight of 514.55 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[1-(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-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
PubChem CID118930541
Molecular FormulaC26H29F3N6O2
Molecular Weight514.55 g/mol
Exact Mass514.23
IUPAC Name2-N-tert-butyl-8-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
SMILESCC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1ncn[nH]1
InChIInChI=1S/C26H29F3N6O2/c1-15(22-30-14-31-34-22)32-23(36)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-35(13-21(19)20)24(37)33-25(2,3)4/h5-9,12,14-15H,10-11,13H2,1-4H3,(H,32,36)(H,33,37)(H,30,31,34)
InChIKeyRBAKCVSLJYEXNH-UHFFFAOYSA-N
XLogP4.85
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-N-tert-butyl-8-N-[1-(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

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Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[1-(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-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930541) is 2-N-tert-butyl-8-N-[1-(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-[1-(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-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is CC(NC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2)c1ncn[nH]1.
What is the InChIKey of 2-N-tert-butyl-8-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?
The InChIKey is RBAKCVSLJYEXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O2/c1-15(22-30-14-31-34-22)32-23(36)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-35(13-21(19)20)24(37)33-25(2,3)4/h5-9,12,14-15H,10-11,13H2,1-4H3,(H,32,36)(H,33,37)(H,30,31,34).
What are the key properties of 2-N-tert-butyl-8-N-[1-(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-[1-(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 4.85, 4 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-[1-(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 118930541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).