2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C45H42F3N5O — CID 171930822

About 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 171930822) has the molecular formula C45H42F3N5O and a molecular weight of 725.86 g/mol. Its IUPAC name is 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 171930822
• Molecular Formula: C45H42F3N5O
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.33
• IUPAC Name: 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: Nc1ccc2c(c1)CCN(Cc1ccccc1)C2.O=C(Nc1ccc2c(c1)CCN(Cc1ccccn1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H24F3N3O.C16H18N2/c30-29(31,32)23-11-8-20(9-12-23)26-6-1-2-7-27(26)28(36)34-24-13-10-22-18-35(16-14-21(22)17-24)19-25-5-3-4-15-33-25;17-16-7-6-15-12-18(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-13,15,17H,14,16,18-19H2,(H,34,36);1-7,10H,8-9,11-12,17H2
• InChIKey: ZFUDMOWLCCJVSW-UHFFFAOYSA-N
• XLogP: 9.41
• TPSA: 74.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	9.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 171930822) is 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Nc1ccc2c(c1)CCN(Cc1ccccc1)C2.O=C(Nc1ccc2c(c1)CCN(Cc1ccccn1)C2)c1ccccc1-c1ccc(C(F)(F)F)cc1.

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

The InChIKey is ZFUDMOWLCCJVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O.C16H18N2/c30-29(31,32)23-11-8-20(9-12-23)26-6-1-2-7-27(26)28(36)34-24-13-10-22-18-35(16-14-21(22)17-24)19-25-5-3-4-15-33-25;17-16-7-6-15-12-18(9-8-14(15)10-16)11-13-4-2-1-3-5-13/h1-13,15,17H,14,16,18-19H2,(H,34,36);1-7,10H,8-9,11-12,17H2.

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

2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 725.86 g/mol, XLogP of 9.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-3,4-dihydro-1H-isoquinolin-6-amine;N-[2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 171930822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).