6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane

C28H35F3N2O5 — CID 142977639

About 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane

6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane (PubChem CID 142977639) has the molecular formula C28H35F3N2O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane.

Molecular Properties

• Compound Name: 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane
• PubChem CID: 142977639
• Molecular Formula: C28H35F3N2O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane
• SMILES: CCC.COc1cc2c(c(OC)c1)C(C)N(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC2.Cc1ccco1
• InChI: InChI=1S/C20H21F3N2O4.C5H6O.C3H8/c1-12-18-13(10-16(27-2)11-17(18)28-3)8-9-25(12)19(26)24-14-4-6-15(7-5-14)29-20(21,22)23;1-5-3-2-4-6-5;1-3-2/h4-7,10-12H,8-9H2,1-3H3,(H,24,26);2-4H,1H3;3H2,1-2H3
• InChIKey: RHZCPLLIKQKZGI-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 73.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane?

The IUPAC name of 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane (CID 142977639) is 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane.

What is the SMILES notation for 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane?

The canonical SMILES for 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane is CCC.COc1cc2c(c(OC)c1)C(C)N(C(=O)Nc1ccc(OC(F)(F)F)cc1)CC2.Cc1ccco1.

What is the InChIKey of 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane?

The InChIKey is RHZCPLLIKQKZGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4.C5H6O.C3H8/c1-12-18-13(10-16(27-2)11-17(18)28-3)8-9-25(12)19(26)24-14-4-6-15(7-5-14)29-20(21,22)23;1-5-3-2-4-6-5;1-3-2/h4-7,10-12H,8-9H2,1-3H3,(H,24,26);2-4H,1H3;3H2,1-2H3.

What are the key properties of 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane?

6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane has a molecular weight of 536.59 g/mol, XLogP of 7.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethoxy-1-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;2-methylfuran;propane is sourced from PubChem (CID 142977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).