N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide

C35H43F3N2O — CID 70311573

About N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide

N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 70311573) has the molecular formula C35H43F3N2O and a molecular weight of 564.74 g/mol. Its IUPAC name is N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 70311573
• Molecular Formula: C35H43F3N2O
• Molecular Weight: 564.74 g/mol
• Exact Mass: 564.33
• IUPAC Name: N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: CCCCCCCCCCCCN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1
• InChI: InChI=1S/C35H43F3N2O/c1-2-3-4-5-6-7-8-9-10-13-23-40-24-22-28-25-31(21-18-29(28)26-40)39-34(41)33-15-12-11-14-32(33)27-16-19-30(20-17-27)35(36,37)38/h11-12,14-21,25H,2-10,13,22-24,26H2,1H3,(H,39,41)
• InChIKey: PULPIRPTBAIINI-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.74
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide (CID 70311573) is N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide is CCCCCCCCCCCCN1CCc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1.

What is the InChIKey of N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is PULPIRPTBAIINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43F3N2O/c1-2-3-4-5-6-7-8-9-10-13-23-40-24-22-28-25-31(21-18-29(28)26-40)39-34(41)33-15-12-11-14-32(33)27-16-19-30(20-17-27)35(36,37)38/h11-12,14-21,25H,2-10,13,22-24,26H2,1H3,(H,39,41).

What are the key properties of N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide?

N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.74 g/mol, XLogP of 9.90, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-dodecyl-3,4-dihydro-1H-isoquinolin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70311573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).