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

C31H33F3N4O3 — CID 5033601

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 5033601) has the molecular formula C31H33F3N4O3 and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
• PubChem CID: 5033601
• Molecular Formula: C31H33F3N4O3
• Molecular Weight: 566.62 g/mol
• Exact Mass: 566.25
• IUPAC Name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
• SMILES: O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H33F3N4O3/c32-31(33,34)25-8-6-23(7-9-25)29(39)36-26-10-11-28(38-15-12-22-4-1-2-5-24(22)21-38)27(20-26)30(40)35-13-3-14-37-16-18-41-19-17-37/h1-2,4-11,20H,3,12-19,21H2,(H,35,40)(H,36,39)
• InChIKey: BBYCPCIKWDWWMW-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.62
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide?

The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide (CID 5033601) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide.

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

The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NCCCN2CCOCC2)c1)c1ccc(C(F)(F)F)cc1.

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

The InChIKey is BBYCPCIKWDWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O3/c32-31(33,34)25-8-6-23(7-9-25)29(39)36-26-10-11-28(38-15-12-22-4-1-2-5-24(22)21-38)27(20-26)30(40)35-13-3-14-37-16-18-41-19-17-37/h1-2,4-11,20H,3,12-19,21H2,(H,35,40)(H,36,39).

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 566.62 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 5033601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).