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

C29H36F3N5O2 — CID 130449450

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

2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 130449450) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
• PubChem CID: 130449450
• Molecular Formula: C29H36F3N5O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide
• SMILES: Cc1cc(C)n(CCNC(=O)C2C=CC(c3cccc(C(F)(F)F)c3)=C3CCN(C(=O)NC(C)(C)C)CC32)n1
• InChI: InChI=1S/C29H36F3N5O2/c1-18-15-19(2)37(35-18)14-12-33-26(38)24-10-9-22(20-7-6-8-21(16-20)29(30,31)32)23-11-13-36(17-25(23)24)27(39)34-28(3,4)5/h6-10,15-16,24-25H,11-14,17H2,1-5H3,(H,33,38)(H,34,39)
• InChIKey: MOBSOLWKPKACJI-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 79.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-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-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide (CID 130449450) is 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-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-(3,5-dimethylpyrazol-1-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-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is Cc1cc(C)n(CCNC(=O)C2C=CC(c3cccc(C(F)(F)F)c3)=C3CCN(C(=O)NC(C)(C)C)CC32)n1.

What is the InChIKey of 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

The InChIKey is MOBSOLWKPKACJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-18-15-19(2)37(35-18)14-12-33-26(38)24-10-9-22(20-7-6-8-21(16-20)29(30,31)32)23-11-13-36(17-25(23)24)27(39)34-28(3,4)5/h6-10,15-16,24-25H,11-14,17H2,1-5H3,(H,33,38)(H,34,39).

What are the key properties of 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide?

2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 543.63 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-tert-butyl-8-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[3-(trifluoromethyl)phenyl]-3,4,8,8a-tetrahydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 130449450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).