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

C26H28F3N5O3 — CID 118930593

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

2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (PubChem CID 118930593) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
• PubChem CID: 118930593
• Molecular Formula: C26H28F3N5O3
• Molecular Weight: 515.54 g/mol
• Exact Mass: 515.21
• IUPAC Name: 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide
• SMILES: Cc1nonc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2
• InChI: InChI=1S/C26H28F3N5O3/c1-15-22(33-37-32-15)13-30-23(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(14-21(19)20)24(36)31-25(2,3)4/h5-9,12H,10-11,13-14H2,1-4H3,(H,30,35)(H,31,36)
• InChIKey: IYIULQAXOYPZCF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 100.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.54
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

The IUPAC name of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide (CID 118930593) is 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide.

What is the SMILES notation for 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

The canonical SMILES for 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is Cc1nonc1CNC(=O)c1ccc(-c2cccc(C(F)(F)F)c2)c2c1CN(C(=O)NC(C)(C)C)CC2.

What is the InChIKey of 2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide?

The InChIKey is IYIULQAXOYPZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-15-22(33-37-32-15)13-30-23(35)20-9-8-18(16-6-5-7-17(12-16)26(27,28)29)19-10-11-34(14-21(19)20)24(36)31-25(2,3)4/h5-9,12H,10-11,13-14H2,1-4H3,(H,30,35)(H,31,36).

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

2-N-tert-butyl-8-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide has a molecular weight of 515.54 g/mol, XLogP of 4.86, 4 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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2,8-dicarboxamide is sourced from PubChem (CID 118930593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).