N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide

C27H23F3N4O — CID 161065421

About N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide

N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide (PubChem CID 161065421) has the molecular formula C27H23F3N4O and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
• PubChem CID: 161065421
• Molecular Formula: C27H23F3N4O
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.18
• IUPAC Name: N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1ccc2c(c1)CCN(Cc1ncc[nH]1)C2)c1cc(C(F)(F)F)ccc1-c1ccccc1
• InChI: InChI=1S/C27H23F3N4O/c28-27(29,30)21-7-9-23(18-4-2-1-3-5-18)24(15-21)26(35)33-22-8-6-20-16-34(13-10-19(20)14-22)17-25-31-11-12-32-25/h1-9,11-12,14-15H,10,13,16-17H2,(H,31,32)(H,33,35)
• InChIKey: XWDCGIJPKPOQSR-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.50
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide (CID 161065421) is N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide is O=C(Nc1ccc2c(c1)CCN(Cc1ncc[nH]1)C2)c1cc(C(F)(F)F)ccc1-c1ccccc1.

What is the InChIKey of N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide?

The InChIKey is XWDCGIJPKPOQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O/c28-27(29,30)21-7-9-23(18-4-2-1-3-5-18)24(15-21)26(35)33-22-8-6-20-16-34(13-10-19(20)14-22)17-25-31-11-12-32-25/h1-9,11-12,14-15H,10,13,16-17H2,(H,31,32)(H,33,35).

What are the key properties of N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide?

N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide has a molecular weight of 476.50 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-phenyl-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 161065421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).