N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide

C27H28F3N3O — CID 27420253

About N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 27420253) has the molecular formula C27H28F3N3O and a molecular weight of 467.54 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
• PubChem CID: 27420253
• Molecular Formula: C27H28F3N3O
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide
• SMILES: CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)N2CCc3ccccc3C2)cc1
• InChI: InChI=1S/C27H28F3N3O/c1-32(2)24-13-9-20(10-14-24)25(33-16-15-19-5-3-4-6-22(19)18-33)17-31-26(34)21-7-11-23(12-8-21)27(28,29)30/h3-14,25H,15-18H2,1-2H3,(H,31,34)/t25-/m1/s1
• InChIKey: FWJUKSJROFUWJW-RUZDIDTESA-N
• XLogP: 5.30
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide (CID 27420253) is N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide is CN(C)c1ccc([C@@H](CNC(=O)c2ccc(C(F)(F)F)cc2)N2CCc3ccccc3C2)cc1.

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

The InChIKey is FWJUKSJROFUWJW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F3N3O/c1-32(2)24-13-9-20(10-14-24)25(33-16-15-19-5-3-4-6-22(19)18-33)17-31-26(34)21-7-11-23(12-8-21)27(28,29)30/h3-14,25H,15-18H2,1-2H3,(H,31,34)/t25-/m1/s1.

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

N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 467.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 27420253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).