N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C25H27F6N3O4 — CID 87988388

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 87988388) has the molecular formula C25H27F6N3O4 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 87988388
• Molecular Formula: C25H27F6N3O4
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CN1C(=O)c2ccccc2C(C(=O)NCCOCCOCCN)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27F6N3O4/c1-34-21(15-12-16(24(26,27)28)14-17(13-15)25(29,30)31)20(18-4-2-3-5-19(18)23(34)36)22(35)33-7-9-38-11-10-37-8-6-32/h2-5,12-14,20-21H,6-11,32H2,1H3,(H,33,35)
• InChIKey: BCXLCIOEXVEKIR-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 87988388) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1C(=O)c2ccccc2C(C(=O)NCCOCCOCCN)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is BCXLCIOEXVEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O4/c1-34-21(15-12-16(24(26,27)28)14-17(13-15)25(29,30)31)20(18-4-2-3-5-19(18)23(34)36)22(35)33-7-9-38-11-10-37-8-6-32/h2-5,12-14,20-21H,6-11,32H2,1H3,(H,33,35).

What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 547.50 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 87988388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).