2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide

C28H28F3N3O3 — CID 3989327

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 3989327) has the molecular formula C28H28F3N3O3 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
• PubChem CID: 3989327
• Molecular Formula: C28H28F3N3O3
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.21
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
• SMILES: COCCCNC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1N1CCc2ccccc2C1
• InChI: InChI=1S/C28H28F3N3O3/c1-37-16-4-14-32-27(36)24-17-23(33-26(35)20-7-9-22(10-8-20)28(29,30)31)11-12-25(24)34-15-13-19-5-2-3-6-21(19)18-34/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,32,36)(H,33,35)
• InChIKey: XAIBBUJYNMLJGJ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide (CID 3989327) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide.

What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide is COCCCNC(=O)c1cc(NC(=O)c2ccc(C(F)(F)F)cc2)ccc1N1CCc2ccccc2C1.

What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The InChIKey is XAIBBUJYNMLJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N3O3/c1-37-16-4-14-32-27(36)24-17-23(33-26(35)20-7-9-22(10-8-20)28(29,30)31)11-12-25(24)34-15-13-19-5-2-3-6-21(19)18-34/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,32,36)(H,33,35).

What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 511.54 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 3989327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).